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

C30H41ClN8O2 — CID 87182005

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)N[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C30H41ClN8O2/c1-19(36-20(2)25(40)23-12-4-3-5-13-23)9-8-11-22-16-14-21(15-17-22)10-6-7-18-35-30(34)39-29(41)24-27(32)38-28(33)26(31)37-24/h3-5,12-17,19-20,25,36,40H,6-11,18H2,1-2H3,(H4,32,33,38)(H3,34,35,39,41)/t19-,20+,25-/m1/s1
InChIKeyRKNZMASUUUSAPQ-OHUGHZGNSA-N
MW581.17 g/mol
LogP3.78
Rot. Bonds14

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 87182005) has the molecular formula C30H41ClN8O2 and a molecular weight of 581.17 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID87182005
Molecular FormulaC30H41ClN8O2
Molecular Weight581.17 g/mol
Exact Mass580.30
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)N[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C30H41ClN8O2/c1-19(36-20(2)25(40)23-12-4-3-5-13-23)9-8-11-22-16-14-21(15-17-22)10-6-7-18-35-30(34)39-29(41)24-27(32)38-28(33)26(31)37-24/h3-5,12-17,19-20,25,36,40H,6-11,18H2,1-2H3,(H4,32,33,38)(H3,34,35,39,41)/t19-,20+,25-/m1/s1
InChIKeyRKNZMASUUUSAPQ-OHUGHZGNSA-N
XLogP3.78
TPSA177.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.17
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 87182005) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)N[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is RKNZMASUUUSAPQ-OHUGHZGNSA-N. The full InChI is InChI=1S/C30H41ClN8O2/c1-19(36-20(2)25(40)23-12-4-3-5-13-23)9-8-11-22-16-14-21(15-17-22)10-6-7-18-35-30(34)39-29(41)24-27(32)38-28(33)26(31)37-24/h3-5,12-17,19-20,25,36,40H,6-11,18H2,1-2H3,(H4,32,33,38)(H3,34,35,39,41)/t19-,20+,25-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 581.17 g/mol, XLogP of 3.78, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 87182005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).