3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C29H39ClN8O4 — CID 25031171

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C29H39ClN8O4/c30-25-27(32)37-26(31)24(36-25)28(42)38-29(33)35-14-4-2-6-19-9-7-18(8-10-19)5-1-3-13-34-16-23(41)20-11-12-22(40)21(15-20)17-39/h7-12,15,23,34,39-41H,1-6,13-14,16-17H2,(H4,31,32,37)(H3,33,35,38,42)/t23-/m0/s1
InChIKeyCQMZNTMBNGQGAR-QHCPKHFHSA-N
MW599.14 g/mol
LogP2.21
Rot. Bonds15

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 25031171) has the molecular formula C29H39ClN8O4 and a molecular weight of 599.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID25031171
Molecular FormulaC29H39ClN8O4
Molecular Weight599.14 g/mol
Exact Mass598.28
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C29H39ClN8O4/c30-25-27(32)37-26(31)24(36-25)28(42)38-29(33)35-14-4-2-6-19-9-7-18(8-10-19)5-1-3-13-34-16-23(41)20-11-12-22(40)21(15-20)17-39/h7-12,15,23,34,39-41H,1-6,13-14,16-17H2,(H4,31,32,37)(H3,33,35,38,42)/t23-/m0/s1
InChIKeyCQMZNTMBNGQGAR-QHCPKHFHSA-N
XLogP2.21
TPSA218.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 52.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 25031171) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(CCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is CQMZNTMBNGQGAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39ClN8O4/c30-25-27(32)37-26(31)24(36-25)28(42)38-29(33)35-14-4-2-6-19-9-7-18(8-10-19)5-1-3-13-34-16-23(41)20-11-12-22(40)21(15-20)17-39/h7-12,15,23,34,39-41H,1-6,13-14,16-17H2,(H4,31,32,37)(H3,33,35,38,42)/t23-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 599.14 g/mol, XLogP of 2.21, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 25031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).