(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide

C36H48N8O5 — CID 127040818

IUPAC(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H48N8O5/c37-22-8-7-14-30(35(48)44-32(33(38)46)27-17-19-28(20-18-27)49-24-26-12-5-2-6-13-26)43-34(47)29(15-9-23-41-36(39)40)42-31(45)21-16-25-10-3-1-4-11-25/h1-6,10-13,17-20,29-30,32H,7-9,14-16,21-24,37H2,(H2,38,46)(H,42,45)(H,43,47)(H,44,48)(H4,39,40,41)/t29-,30-,32+/m0/s1
InChIKeyXQKMIMGNLZGPMO-LHHUKBANSA-N
MW672.83 g/mol
LogP1.69
Rot. Bonds21

About (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide

(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide (PubChem CID 127040818) has the molecular formula C36H48N8O5 and a molecular weight of 672.83 g/mol. Its IUPAC name is (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide
PubChem CID127040818
Molecular FormulaC36H48N8O5
Molecular Weight672.83 g/mol
Exact Mass672.37
IUPAC Name(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H48N8O5/c37-22-8-7-14-30(35(48)44-32(33(38)46)27-17-19-28(20-18-27)49-24-26-12-5-2-6-13-26)43-34(47)29(15-9-23-41-36(39)40)42-31(45)21-16-25-10-3-1-4-11-25/h1-6,10-13,17-20,29-30,32H,7-9,14-16,21-24,37H2,(H2,38,46)(H,42,45)(H,43,47)(H,44,48)(H4,39,40,41)/t29-,30-,32+/m0/s1
InChIKeyXQKMIMGNLZGPMO-LHHUKBANSA-N
XLogP1.69
TPSA230.04 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 51.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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Related Compounds

(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide
CID 127040814
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
CID 127041151
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039757
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039494
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
CID 127040511
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-phenylacetyl]amino]hexanamide
CID 151320003
N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 44568720
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193309
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-2-oxo-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
CID 127040512
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide (CID 127040818) is (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide?
The InChIKey is XQKMIMGNLZGPMO-LHHUKBANSA-N. The full InChI is InChI=1S/C36H48N8O5/c37-22-8-7-14-30(35(48)44-32(33(38)46)27-17-19-28(20-18-27)49-24-26-12-5-2-6-13-26)43-34(47)29(15-9-23-41-36(39)40)42-31(45)21-16-25-10-3-1-4-11-25/h1-6,10-13,17-20,29-30,32H,7-9,14-16,21-24,37H2,(H2,38,46)(H,42,45)(H,43,47)(H,44,48)(H4,39,40,41)/t29-,30-,32+/m0/s1.
What are the key properties of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide?
(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide has a molecular weight of 672.83 g/mol, XLogP of 1.69, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 127040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).