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

C31H41ClN10O3 — CID 169109793

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNCCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(N)=O
InChIInChI=1S/C31H41ClN10O3/c32-26-28(35)41-27(34)25(40-26)30(45)42-31(37)38-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(43)39-23(29(36)44)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H2,36,44)(H,39,43)(H4,34,35,41)(H3,37,38,42,45)/t23-/m1/s1
InChIKeyHEBVFOFTRBXGHP-HSZRJFAPSA-N
MW637.19 g/mol
LogP2.06
Rot. Bonds16

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109793) has the molecular formula C31H41ClN10O3 and a molecular weight of 637.19 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID169109793
Molecular FormulaC31H41ClN10O3
Molecular Weight637.19 g/mol
Exact Mass636.31
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNCCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(N)=O
InChIInChI=1S/C31H41ClN10O3/c32-26-28(35)41-27(34)25(40-26)30(45)42-31(37)38-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(43)39-23(29(36)44)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H2,36,44)(H,39,43)(H4,34,35,41)(H3,37,38,42,45)/t23-/m1/s1
InChIKeyHEBVFOFTRBXGHP-HSZRJFAPSA-N
XLogP2.06
TPSA243.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.19
LogP ≤ 52.06
H-Bond Donors ≤ 57
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-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-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-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109793) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-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-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NCCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(N)=O.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is HEBVFOFTRBXGHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H41ClN10O3/c32-26-28(35)41-27(34)25(40-26)30(45)42-31(37)38-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(43)39-23(29(36)44)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H2,36,44)(H,39,43)(H4,34,35,41)(H3,37,38,42,45)/t23-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 637.19 g/mol, XLogP of 2.06, 16 rotatable bonds, 7 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-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).