(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid

C31H49N7O8 — CID 10817975

IUPAC(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C31H49N7O8/c1-4-5-13-22(36-27(42)21(32)12-9-14-35-31(33)34)28(43)37-23(17-25(40)41)29(44)38-26(18(2)3)24(39)16-20(30(45)46)15-19-10-7-6-8-11-19/h6-8,10-11,18,20-23,26H,4-5,9,12-17,32H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)(H,45,46)(H4,33,34,35)/t20-,21-,22-,23-,26-/m0/s1
InChIKeyYIBIHXPXOGRUPY-KQWWLPFYSA-N
MW647.77 g/mol
LogP0.05
Rot. Bonds22

About (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid

(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid (PubChem CID 10817975) has the molecular formula C31H49N7O8 and a molecular weight of 647.77 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
PubChem CID10817975
Molecular FormulaC31H49N7O8
Molecular Weight647.77 g/mol
Exact Mass647.36
IUPAC Name(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C31H49N7O8/c1-4-5-13-22(36-27(42)21(32)12-9-14-35-31(33)34)28(43)37-23(17-25(40)41)29(44)38-26(18(2)3)24(39)16-20(30(45)46)15-19-10-7-6-8-11-19/h6-8,10-11,18,20-23,26H,4-5,9,12-17,32H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)(H,45,46)(H4,33,34,35)/t20-,21-,22-,23-,26-/m0/s1
InChIKeyYIBIHXPXOGRUPY-KQWWLPFYSA-N
XLogP0.05
TPSA269.39 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 50.05
H-Bond Donors ≤ 58
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 (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid?
The IUPAC name of (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid (CID 10817975) is (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid is CCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid?
The InChIKey is YIBIHXPXOGRUPY-KQWWLPFYSA-N. The full InChI is InChI=1S/C31H49N7O8/c1-4-5-13-22(36-27(42)21(32)12-9-14-35-31(33)34)28(43)37-23(17-25(40)41)29(44)38-26(18(2)3)24(39)16-20(30(45)46)15-19-10-7-6-8-11-19/h6-8,10-11,18,20-23,26H,4-5,9,12-17,32H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)(H,45,46)(H4,33,34,35)/t20-,21-,22-,23-,26-/m0/s1.
What are the key properties of (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid?
(2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid has a molecular weight of 647.77 g/mol, XLogP of 0.05, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-2-benzyl-6-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 10817975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).