3,5-diamino-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-chloropyrazine-2-carboxamide

C35H59ClN10O12 — CID 75202341

IUPAC3,5-diamino-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-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)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
InChIInChI=1S/C35H59ClN10O12/c36-30-32(38)44-31(37)25(43-30)34(58)45-35(40)42-11-2-1-4-18-5-7-19(8-6-18)9-10-20(33(39)57)41-12-3-13-46(14-21(49)26(53)28(55)23(51)16-47)15-22(50)27(54)29(56)24(52)17-48/h5-8,20-24,26-29,41,47-56H,1-4,9-17H2,(H2,39,57)(H4,37,38,44)(H3,40,42,45,58)/t20-,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1
InChIKeyRBYHRTDOOGZVHF-CZGVORDXSA-N
MW847.37 g/mol
LogP-5.70
Rot. Bonds27

About 3,5-diamino-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-chloropyrazine-2-carboxamide

3,5-diamino-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-chloropyrazine-2-carboxamide (PubChem CID 75202341) has the molecular formula C35H59ClN10O12 and a molecular weight of 847.37 g/mol. Its IUPAC name is 3,5-diamino-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-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-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-chloropyrazine-2-carboxamide
PubChem CID75202341
Molecular FormulaC35H59ClN10O12
Molecular Weight847.37 g/mol
Exact Mass846.40
IUPAC Name3,5-diamino-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-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)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
InChIInChI=1S/C35H59ClN10O12/c36-30-32(38)44-31(37)25(43-30)34(58)45-35(40)42-11-2-1-4-18-5-7-19(8-6-18)9-10-20(33(39)57)41-12-3-13-46(14-21(49)26(53)28(55)23(51)16-47)15-22(50)27(54)29(56)24(52)17-48/h5-8,20-24,26-29,41,47-56H,1-4,9-17H2,(H2,39,57)(H4,37,38,44)(H3,40,42,45,58)/t20-,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1
InChIKeyRBYHRTDOOGZVHF-CZGVORDXSA-N
XLogP-5.70
TPSA405.96 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.37
LogP ≤ 5-5.70
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-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-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-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-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-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-chloropyrazine-2-carboxamide (CID 75202341) is 3,5-diamino-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-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-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-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-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-chloropyrazine-2-carboxamide is NC(=O)[C@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)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.
What is the InChIKey of 3,5-diamino-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-chloropyrazine-2-carboxamide?
The InChIKey is RBYHRTDOOGZVHF-CZGVORDXSA-N. The full InChI is InChI=1S/C35H59ClN10O12/c36-30-32(38)44-31(37)25(43-30)34(58)45-35(40)42-11-2-1-4-18-5-7-19(8-6-18)9-10-20(33(39)57)41-12-3-13-46(14-21(49)26(53)28(55)23(51)16-47)15-22(50)27(54)29(56)24(52)17-48/h5-8,20-24,26-29,41,47-56H,1-4,9-17H2,(H2,39,57)(H4,37,38,44)(H3,40,42,45,58)/t20-,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1.
What are the key properties of 3,5-diamino-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-chloropyrazine-2-carboxamide?
3,5-diamino-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-chloropyrazine-2-carboxamide has a molecular weight of 847.37 g/mol, XLogP of -5.70, 27 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-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-chloropyrazine-2-carboxamide is sourced from PubChem (CID 75202341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).