N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide

C45H69ClN10O13 — CID 169109635

IUPACN-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide
SMILESCC(=O)N[C@@H](CCCCN(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(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C45H69ClN10O13/c1-25(59)52-30(9-3-5-20-56(21-31(60)36(64)38(66)33(62)23-57)22-32(61)37(65)39(67)34(63)24-58)43(68)50-19-6-8-27-12-16-29(17-13-27)28-14-10-26(11-15-28)7-2-4-18-51-45(49)55-44(69)35-41(47)54-42(48)40(46)53-35/h10-17,30-34,36-39,57-58,60-67H,2-9,18-24H2,1H3,(H,50,68)(H,52,59)(H4,47,48,54)(H3,49,51,55,69)/t30-,31-,32-,33+,34+,36+,37+,38+,39+/m0/s1
InChIKeyKCKSRORIILBOKW-KWZNFLCOSA-N
MW993.56 g/mol
LogP-3.07
Rot. Bonds30

About N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide

N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide (PubChem CID 169109635) has the molecular formula C45H69ClN10O13 and a molecular weight of 993.56 g/mol. Its IUPAC name is N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide
PubChem CID169109635
Molecular FormulaC45H69ClN10O13
Molecular Weight993.56 g/mol
Exact Mass992.47
IUPAC NameN-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide
SMILESCC(=O)N[C@@H](CCCCN(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(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C45H69ClN10O13/c1-25(59)52-30(9-3-5-20-56(21-31(60)36(64)38(66)33(62)23-57)22-32(61)37(65)39(67)34(63)24-58)43(68)50-19-6-8-27-12-16-29(17-13-27)28-14-10-26(11-15-28)7-2-4-18-51-45(49)55-44(69)35-41(47)54-42(48)40(46)53-35/h10-17,30-34,36-39,57-58,60-67H,2-9,18-24H2,1H3,(H,50,68)(H,52,59)(H4,47,48,54)(H3,49,51,55,69)/t30-,31-,32-,33+,34+,36+,37+,38+,39+/m0/s1
InChIKeyKCKSRORIILBOKW-KWZNFLCOSA-N
XLogP-3.07
TPSA409.04 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.56
LogP ≤ 5-3.07
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 N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The IUPAC name of N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide (CID 169109635) is N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The canonical SMILES for N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide is CC(=O)N[C@@H](CCCCN(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(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The InChIKey is KCKSRORIILBOKW-KWZNFLCOSA-N. The full InChI is InChI=1S/C45H69ClN10O13/c1-25(59)52-30(9-3-5-20-56(21-31(60)36(64)38(66)33(62)23-57)22-32(61)37(65)39(67)34(63)24-58)43(68)50-19-6-8-27-12-16-29(17-13-27)28-14-10-26(11-15-28)7-2-4-18-51-45(49)55-44(69)35-41(47)54-42(48)40(46)53-35/h10-17,30-34,36-39,57-58,60-67H,2-9,18-24H2,1H3,(H,50,68)(H,52,59)(H4,47,48,54)(H3,49,51,55,69)/t30-,31-,32-,33+,34+,36+,37+,38+,39+/m0/s1.
What are the key properties of N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide has a molecular weight of 993.56 g/mol, XLogP of -3.07, 30 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[4-[4-[3-[[(2S)-2-acetamido-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-3,5-diamino-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).