(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide

C31H48N8O3 — CID 53327799

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C31H48N8O3/c32-18-6-4-12-26(29(41)36-20-8-9-21-37-31(34)35)39-30(42)27(13-5-7-19-33)38-28(40)22-23-14-16-25(17-15-23)24-10-2-1-3-11-24/h1-3,10-11,14-17,26-27H,4-9,12-13,18-22,32-33H2,(H,36,41)(H,38,40)(H,39,42)(H4,34,35,37)/t26-,27-/m0/s1
InChIKeyFEULFDOAGOQVKM-SVBPBHIXSA-N
MW580.78 g/mol
LogP1.29
Rot. Bonds20

About (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide (PubChem CID 53327799) has the molecular formula C31H48N8O3 and a molecular weight of 580.78 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide
PubChem CID53327799
Molecular FormulaC31H48N8O3
Molecular Weight580.78 g/mol
Exact Mass580.38
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C31H48N8O3/c32-18-6-4-12-26(29(41)36-20-8-9-21-37-31(34)35)39-30(42)27(13-5-7-19-33)38-28(40)22-23-14-16-25(17-15-23)24-10-2-1-3-11-24/h1-3,10-11,14-17,26-27H,4-9,12-13,18-22,32-33H2,(H,36,41)(H,38,40)(H,39,42)(H4,34,35,37)/t26-,27-/m0/s1
InChIKeyFEULFDOAGOQVKM-SVBPBHIXSA-N
XLogP1.29
TPSA203.74 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 51.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide (CID 53327799) is (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide?
The InChIKey is FEULFDOAGOQVKM-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H48N8O3/c32-18-6-4-12-26(29(41)36-20-8-9-21-37-31(34)35)39-30(42)27(13-5-7-19-33)38-28(40)22-23-14-16-25(17-15-23)24-10-2-1-3-11-24/h1-3,10-11,14-17,26-27H,4-9,12-13,18-22,32-33H2,(H,36,41)(H,38,40)(H,39,42)(H4,34,35,37)/t26-,27-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide has a molecular weight of 580.78 g/mol, XLogP of 1.29, 20 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide is sourced from PubChem (CID 53327799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).