3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C31H43ClN10O2 — CID 169109657

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCN(C)CC[C@H](N)C(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C31H43ClN10O2/c1-42(2)19-16-24(33)29(43)37-18-5-7-21-10-14-23(15-11-21)22-12-8-20(9-13-22)6-3-4-17-38-31(36)41-30(44)25-27(34)40-28(35)26(32)39-25/h8-15,24H,3-7,16-19,33H2,1-2H3,(H,37,43)(H4,34,35,40)(H3,36,38,41,44)/t24-/m0/s1
InChIKeySORYREZICRZPKU-DEOSSOPVSA-N
MW623.21 g/mol
LogP2.36
Rot. Bonds15

About 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109657) has the molecular formula C31H43ClN10O2 and a molecular weight of 623.21 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID169109657
Molecular FormulaC31H43ClN10O2
Molecular Weight623.21 g/mol
Exact Mass622.33
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCN(C)CC[C@H](N)C(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C31H43ClN10O2/c1-42(2)19-16-24(33)29(43)37-18-5-7-21-10-14-23(15-11-21)22-12-8-20(9-13-22)6-3-4-17-38-31(36)41-30(44)25-27(34)40-28(35)26(32)39-25/h8-15,24H,3-7,16-19,33H2,1-2H3,(H,37,43)(H4,34,35,40)(H3,36,38,41,44)/t24-/m0/s1
InChIKeySORYREZICRZPKU-DEOSSOPVSA-N
XLogP2.36
TPSA203.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.21
LogP ≤ 52.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109657) is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CN(C)CC[C@H](N)C(=O)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is SORYREZICRZPKU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H43ClN10O2/c1-42(2)19-16-24(33)29(43)37-18-5-7-21-10-14-23(15-11-21)22-12-8-20(9-13-22)6-3-4-17-38-31(36)41-30(44)25-27(34)40-28(35)26(32)39-25/h8-15,24H,3-7,16-19,33H2,1-2H3,(H,37,43)(H4,34,35,40)(H3,36,38,41,44)/t24-/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 623.21 g/mol, XLogP of 2.36, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).