[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C41H41N4O6P — CID 10747418

IUPAC[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H41N4O6P/c42-39(46)37(24-33-25-43-36-18-10-9-17-35(33)36)44-40(47)34(22-30-19-20-31-15-7-8-16-32(31)21-30)27-52(49,50)38(23-28-11-3-1-4-12-28)45-41(48)51-26-29-13-5-2-6-14-29/h1-21,25,34,37-38,43H,22-24,26-27H2,(H2,42,46)(H,44,47)(H,45,48)(H,49,50)/t34?,37-,38?/m0/s1
InChIKeyXYZHDRSTLPUTBX-MRVNFKHBSA-N
MW716.78 g/mol
LogP6.46
Rot. Bonds15

About [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 10747418) has the molecular formula C41H41N4O6P and a molecular weight of 716.78 g/mol. Its IUPAC name is [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Name[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID10747418
Molecular FormulaC41H41N4O6P
Molecular Weight716.78 g/mol
Exact Mass716.28
IUPAC Name[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H41N4O6P/c42-39(46)37(24-33-25-43-36-18-10-9-17-35(33)36)44-40(47)34(22-30-19-20-31-15-7-8-16-32(31)21-30)27-52(49,50)38(23-28-11-3-1-4-12-28)45-41(48)51-26-29-13-5-2-6-14-29/h1-21,25,34,37-38,43H,22-24,26-27H2,(H2,42,46)(H,44,47)(H,45,48)(H,49,50)/t34?,37-,38?/m0/s1
InChIKeyXYZHDRSTLPUTBX-MRVNFKHBSA-N
XLogP6.46
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid with MolForge

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Related Compounds

[(2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(3-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-3-oxopropyl]-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 23230147
[(2R)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 102376689
[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)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102072707
(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18388964
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11707864
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 92642195
[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
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 77147260

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 10747418) is [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is XYZHDRSTLPUTBX-MRVNFKHBSA-N. The full InChI is InChI=1S/C41H41N4O6P/c42-39(46)37(24-33-25-43-36-18-10-9-17-35(33)36)44-40(47)34(22-30-19-20-31-15-7-8-16-32(31)21-30)27-52(49,50)38(23-28-11-3-1-4-12-28)45-41(48)51-26-29-13-5-2-6-14-29/h1-21,25,34,37-38,43H,22-24,26-27H2,(H2,42,46)(H,44,47)(H,45,48)(H,49,50)/t34?,37-,38?/m0/s1.
What are the key properties of [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 716.78 g/mol, XLogP of 6.46, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 10747418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).