3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C32H43ClN10O3 — CID 169109973

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN(C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H43ClN10O3/c1-43(24(30(37)45)7-2-4-18-34)25(44)17-12-21-10-15-23(16-11-21)22-13-8-20(9-14-22)6-3-5-19-39-32(38)42-31(46)26-28(35)41-29(36)27(33)40-26/h8-11,13-16,24H,2-7,12,17-19,34H2,1H3,(H2,37,45)(H4,35,36,41)(H3,38,39,42,46)/t24-/m0/s1
InChIKeyBUFWDRACWMQBLH-DEOSSOPVSA-N
MW651.22 g/mol
LogP2.40
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109973) has the molecular formula C32H43ClN10O3 and a molecular weight of 651.22 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID169109973
Molecular FormulaC32H43ClN10O3
Molecular Weight651.22 g/mol
Exact Mass650.32
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN(C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H43ClN10O3/c1-43(24(30(37)45)7-2-4-18-34)25(44)17-12-21-10-15-23(16-11-21)22-13-8-20(9-14-22)6-3-5-19-39-32(38)42-31(46)26-28(35)41-29(36)27(33)40-26/h8-11,13-16,24H,2-7,12,17-19,34H2,1H3,(H2,37,45)(H4,35,36,41)(H3,38,39,42,46)/t24-/m0/s1
InChIKeyBUFWDRACWMQBLH-DEOSSOPVSA-N
XLogP2.40
TPSA234.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.22
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109973) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CN(C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)[C@@H](CCCCN)C(N)=O.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is BUFWDRACWMQBLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H43ClN10O3/c1-43(24(30(37)45)7-2-4-18-34)25(44)17-12-21-10-15-23(16-11-21)22-13-8-20(9-14-22)6-3-5-19-39-32(38)42-31(46)26-28(35)41-29(36)27(33)40-26/h8-11,13-16,24H,2-7,12,17-19,34H2,1H3,(H2,37,45)(H4,35,36,41)(H3,38,39,42,46)/t24-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 651.22 g/mol, XLogP of 2.40, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).