[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid

C32H38N5O6PS — CID 11643174

IUPAC[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid
SMILESCC(C)C[C@H](NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C32H38N5O6PS/c1-20(2)15-26(31(40)36-25(30(33)39)17-22-18-34-24-12-7-6-11-23(22)24)35-28(38)19-44(42,43)29(16-21-9-4-3-5-10-21)37-32(41)27-13-8-14-45-27/h3-14,18,20,25-26,29,34H,15-17,19H2,1-2H3,(H2,33,39)(H,35,38)(H,36,40)(H,37,41)(H,42,43)/t25-,26-,29?/m0/s1
InChIKeyKPNFPQAPDLUAIG-QEGCZXFXSA-N
MW651.73 g/mol
LogP3.54
Rot. Bonds15

About [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid

[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid (PubChem CID 11643174) has the molecular formula C32H38N5O6PS and a molecular weight of 651.73 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Name[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid
PubChem CID11643174
Molecular FormulaC32H38N5O6PS
Molecular Weight651.73 g/mol
Exact Mass651.23
IUPAC Name[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid
SMILESCC(C)C[C@H](NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C32H38N5O6PS/c1-20(2)15-26(31(40)36-25(30(33)39)17-22-18-34-24-12-7-6-11-23(22)24)35-28(38)19-44(42,43)29(16-21-9-4-3-5-10-21)37-32(41)27-13-8-14-45-27/h3-14,18,20,25-26,29,34H,15-17,19H2,1-2H3,(H2,33,39)(H,35,38)(H,36,40)(H,37,41)(H,42,43)/t25-,26-,29?/m0/s1
InChIKeyKPNFPQAPDLUAIG-QEGCZXFXSA-N
XLogP3.54
TPSA183.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 44576252
[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid
CID 100980312
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
CID 102223331
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide
CID 11844990
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 11846889
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145458461
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid?
The IUPAC name of [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid (CID 11643174) is [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid?
The canonical SMILES for [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid is CC(C)C[C@H](NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid?
The InChIKey is KPNFPQAPDLUAIG-QEGCZXFXSA-N. The full InChI is InChI=1S/C32H38N5O6PS/c1-20(2)15-26(31(40)36-25(30(33)39)17-22-18-34-24-12-7-6-11-23(22)24)35-28(38)19-44(42,43)29(16-21-9-4-3-5-10-21)37-32(41)27-13-8-14-45-27/h3-14,18,20,25-26,29,34H,15-17,19H2,1-2H3,(H2,33,39)(H,35,38)(H,36,40)(H,37,41)(H,42,43)/t25-,26-,29?/m0/s1.
What are the key properties of [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid?
[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid has a molecular weight of 651.73 g/mol, XLogP of 3.54, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 11643174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).