3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C222H360Cl6N54O62 — CID 157374987

IUPAC3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO.CCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@H](NCCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(CC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)ccc3c2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(C[C@H](NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)ccc3c2)nc1Cl
InChIInChI=1S/2C39H60ClN9O12.2C36H60ClN9O12.2C36H60ClN9O7/c2*1-20-35(40)47-30(36(41)46-20)38(61)48-39(43)45-10-3-2-5-21-6-8-24-14-22(7-9-23(24)13-21)15-25(37(42)60)44-11-4-12-49(16-26(52)31(56)33(58)28(54)18-50)17-27(53)32(57)34(59)29(55)19-51;2*1-19-32(37)44-27(33(38)43-19)35(58)45-36(40)42-12-3-2-5-20-6-8-21(9-7-20)10-11-22(34(39)57)41-13-4-14-46(15-23(49)28(53)30(55)25(51)17-47)16-24(50)29(54)31(56)26(52)18-48;2*1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h2*6-9,13-14,25-29,31-34,44,50-59H,2-5,10-12,15-19H2,1H3,(H2,41,46)(H2,42,60)(H3,43,45,48,61);2*6-9,22-26,28-31,41,47-56H,2-5,10-18H2,1H3,(H2,38,43)(H2,39,57)(H3,40,42,45,58);2*11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53)/t25-,26-,27-,28+,29+,31+,32+,33+,34+;;22-,23-,24?,25+,26+,28+,29+,30+,31+;;26-,27-,28+,30+,31+;/m0.0.0./s1
InChIKeyBKFITEXJJQNTMO-IKHPUTJTSA-N
MW4990.36 g/mol
LogP-18.02
Rot. Bonds158

About 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 157374987) has the molecular formula C222H360Cl6N54O62 and a molecular weight of 4990.36 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID157374987
Molecular FormulaC222H360Cl6N54O62
Molecular Weight4990.36 g/mol
Exact Mass4984.48
IUPAC Name3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO.CCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@H](NCCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(CC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)ccc3c2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(C[C@H](NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)ccc3c2)nc1Cl
InChIInChI=1S/2C39H60ClN9O12.2C36H60ClN9O12.2C36H60ClN9O7/c2*1-20-35(40)47-30(36(41)46-20)38(61)48-39(43)45-10-3-2-5-21-6-8-24-14-22(7-9-23(24)13-21)15-25(37(42)60)44-11-4-12-49(16-26(52)31(56)33(58)28(54)18-50)17-27(53)32(57)34(59)29(55)19-51;2*1-19-32(37)44-27(33(38)43-19)35(58)45-36(40)42-12-3-2-5-20-6-8-21(9-7-20)10-11-22(34(39)57)41-13-4-14-46(15-23(49)28(53)30(55)25(51)17-47)16-24(50)29(54)31(56)26(52)18-48;2*1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h2*6-9,13-14,25-29,31-34,44,50-59H,2-5,10-12,15-19H2,1H3,(H2,41,46)(H2,42,60)(H3,43,45,48,61);2*6-9,22-26,28-31,41,47-56H,2-5,10-18H2,1H3,(H2,38,43)(H2,39,57)(H3,40,42,45,58);2*11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53)/t25-,26-,27-,28+,29+,31+,32+,33+,34+;;22-,23-,24?,25+,26+,28+,29+,30+,31+;;26-,27-,28+,30+,31+;/m0.0.0./s1
InChIKeyBKFITEXJJQNTMO-IKHPUTJTSA-N
XLogP-18.02
TPSA2077.34 Ų
H-Bond Donors80
H-Bond Acceptors98
Rotatable Bonds158
Heavy Atoms344
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004990.36
LogP ≤ 5-18.02
H-Bond Donors ≤ 580
H-Bond Acceptors ≤ 1098

Analyze 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 157374987) is 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is CCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO.CCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@H](NCCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(CC(NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)ccc3c2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc3cc(C[C@H](NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)ccc3c2)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is BKFITEXJJQNTMO-IKHPUTJTSA-N. The full InChI is InChI=1S/2C39H60ClN9O12.2C36H60ClN9O12.2C36H60ClN9O7/c2*1-20-35(40)47-30(36(41)46-20)38(61)48-39(43)45-10-3-2-5-21-6-8-24-14-22(7-9-23(24)13-21)15-25(37(42)60)44-11-4-12-49(16-26(52)31(56)33(58)28(54)18-50)17-27(53)32(57)34(59)29(55)19-51;2*1-19-32(37)44-27(33(38)43-19)35(58)45-36(40)42-12-3-2-5-20-6-8-21(9-7-20)10-11-22(34(39)57)41-13-4-14-46(15-23(49)28(53)30(55)25(51)17-47)16-24(50)29(54)31(56)26(52)18-48;2*1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h2*6-9,13-14,25-29,31-34,44,50-59H,2-5,10-12,15-19H2,1H3,(H2,41,46)(H2,42,60)(H3,43,45,48,61);2*6-9,22-26,28-31,41,47-56H,2-5,10-18H2,1H3,(H2,38,43)(H2,39,57)(H3,40,42,45,58);2*11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53)/t25-,26-,27-,28+,29+,31+,32+,33+,34+;;22-,23-,24?,25+,26+,28+,29+,30+,31+;;26-,27-,28+,30+,31+;/m0.0.0./s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 4990.36 g/mol, XLogP of -18.02, 158 rotatable bonds, 80 hydrogen bond donors, and 98 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[6-[3-amino-2-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 157374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).