3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid

C28H36N3O4P — CID 57102724

IUPAC3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)N(CCCCc1ccccc1)P=O
InChIInChI=1S/C28H36N3O4P/c1-20(2)17-26(31(36-35)16-10-9-13-22-11-5-4-6-12-22)27(32)29-21(3)18-23-19-30(28(33)34)25-15-8-7-14-24(23)25/h4-8,11-12,14-15,19-21,26H,9-10,13,16-18H2,1-3H3,(H,29,32)(H,33,34)/t21-,26+/m1/s1
InChIKeyPCSHBOBCKCSTLF-RLWLMLJZSA-N
MW509.59 g/mol
LogP6.16
Rot. Bonds13

About 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid (PubChem CID 57102724) has the molecular formula C28H36N3O4P and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
PubChem CID57102724
Molecular FormulaC28H36N3O4P
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)N(CCCCc1ccccc1)P=O
InChIInChI=1S/C28H36N3O4P/c1-20(2)17-26(31(36-35)16-10-9-13-22-11-5-4-6-12-22)27(32)29-21(3)18-23-19-30(28(33)34)25-15-8-7-14-24(23)25/h4-8,11-12,14-15,19-21,26H,9-10,13,16-18H2,1-3H3,(H,29,32)(H,33,34)/t21-,26+/m1/s1
InChIKeyPCSHBOBCKCSTLF-RLWLMLJZSA-N
XLogP6.16
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid
CID 57281351
3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
CID 56619053
3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57188641
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57265254
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
CID 57087595
3-[(2R)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]propyl]indole-1-carboxamide
CID 123601463
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
CID 102124712

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid (CID 57102724) is 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid is CC(C)C[C@@H](C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)N(CCCCc1ccccc1)P=O.
What is the InChIKey of 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid?
The InChIKey is PCSHBOBCKCSTLF-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H36N3O4P/c1-20(2)17-26(31(36-35)16-10-9-13-22-11-5-4-6-12-22)27(32)29-21(3)18-23-19-30(28(33)34)25-15-8-7-14-24(23)25/h4-8,11-12,14-15,19-21,26H,9-10,13,16-18H2,1-3H3,(H,29,32)(H,33,34)/t21-,26+/m1/s1.
What are the key properties of 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid?
3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 57102724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).