[(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

C44H42N5O7P — CID 23230147

IUPAC[(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
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(-c2ccc3ccccc3c2)no1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H42N5O7P/c45-42(50)40(24-34-26-46-38-18-10-9-17-37(34)38)47-43(51)35(23-36-25-39(49-56-36)33-20-19-31-15-7-8-16-32(31)22-33)28-57(53,54)41(21-29-11-3-1-4-12-29)48-44(52)55-27-30-13-5-2-6-14-30/h1-20,22,25-26,35,40-41,46H,21,23-24,27-28H2,(H2,45,50)(H,47,51)(H,48,52)(H,53,54)/t35-,40-,41+/m0/s1
InChIKeySAPODVPGGSOUOE-QDXXHNKASA-N
MW783.82 g/mol
LogP7.11
Rot. Bonds16

About [(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

[(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 (PubChem CID 23230147) has the molecular formula C44H42N5O7P and a molecular weight of 783.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23230147
Molecular FormulaC44H42N5O7P
Molecular Weight783.82 g/mol
Exact Mass783.28
IUPAC Name[(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
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(-c2ccc3ccccc3c2)no1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H42N5O7P/c45-42(50)40(24-34-26-46-38-18-10-9-17-37(34)38)47-43(51)35(23-36-25-39(49-56-36)33-20-19-31-15-7-8-16-32(31)22-33)28-57(53,54)41(21-29-11-3-1-4-12-29)48-44(52)55-27-30-13-5-2-6-14-30/h1-20,22,25-26,35,40-41,46H,21,23-24,27-28H2,(H2,45,50)(H,47,51)(H,48,52)(H,53,54)/t35-,40-,41+/m0/s1
InChIKeySAPODVPGGSOUOE-QDXXHNKASA-N
XLogP7.11
TPSA189.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.82
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[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
[(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
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
benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
CID 10984657

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(-c2ccc3ccccc3c2)no1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is SAPODVPGGSOUOE-QDXXHNKASA-N. The full InChI is InChI=1S/C44H42N5O7P/c45-42(50)40(24-34-26-46-38-18-10-9-17-37(34)38)47-43(51)35(23-36-25-39(49-56-36)33-20-19-31-15-7-8-16-32(31)22-33)28-57(53,54)41(21-29-11-3-1-4-12-29)48-44(52)55-27-30-13-5-2-6-14-30/h1-20,22,25-26,35,40-41,46H,21,23-24,27-28H2,(H2,45,50)(H,47,51)(H,48,52)(H,53,54)/t35-,40-,41+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 783.82 g/mol, XLogP of 7.11, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23230147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).