[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid

C32H51N6O7P — CID 101176594

IUPAC[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid
SMILESCCC(C)CNC(=O)CP(=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/t22?,25-,26-,28+/m0/s1
InChIKeyZQDBBPUTYSTPQE-BDQVHPQHSA-N
MW662.77 g/mol
LogP3.49
Rot. Bonds17

About [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid

[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid (PubChem CID 101176594) has the molecular formula C32H51N6O7P and a molecular weight of 662.77 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid
PubChem CID101176594
Molecular FormulaC32H51N6O7P
Molecular Weight662.77 g/mol
Exact Mass662.36
IUPAC Name[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid
SMILESCCC(C)CNC(=O)CP(=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/t22?,25-,26-,28+/m0/s1
InChIKeyZQDBBPUTYSTPQE-BDQVHPQHSA-N
XLogP3.49
TPSA191.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429325
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70460518
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70428766
[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429567
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10819169
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
(3S)-2-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoic acid
CID 70362533
tert-butyl (2S)-2-[[(2R)-4-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 124870580
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14696165

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid (CID 101176594) is [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid is CCC(C)CNC(=O)CP(=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid?
The InChIKey is ZQDBBPUTYSTPQE-BDQVHPQHSA-N. The full InChI is InChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/t22?,25-,26-,28+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid?
[(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid has a molecular weight of 662.77 g/mol, XLogP of 3.49, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutyl]-[2-(2-methylbutylamino)-2-oxoethyl]phosphinic acid is sourced from PubChem (CID 101176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).