[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid

C43H43N4O6PS — CID 11650705

IUPAC[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C43H43N4O6PS/c44-42(50)36(22-20-29-11-3-1-4-12-29)46-43(51)37(26-34-28-55-38-18-10-9-17-35(34)38)45-40(49)27-54(52,53)41(25-30-13-5-2-6-14-30)47-39(48)24-31-19-21-32-15-7-8-16-33(32)23-31/h1-19,21,23,28,36-37,41H,20,22,24-27H2,(H2,44,50)(H,45,49)(H,46,51)(H,47,48)(H,52,53)/t36-,37-,41?/m0/s1
InChIKeyQXOHLXNIKSAXEF-LVKKFFAXSA-N
MW774.88 g/mol
LogP5.88
Rot. Bonds17

About [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid

[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid (PubChem CID 11650705) has the molecular formula C43H43N4O6PS and a molecular weight of 774.88 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid
PubChem CID11650705
Molecular FormulaC43H43N4O6PS
Molecular Weight774.88 g/mol
Exact Mass774.26
IUPAC Name[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C43H43N4O6PS/c44-42(50)36(22-20-29-11-3-1-4-12-29)46-43(51)37(26-34-28-55-38-18-10-9-17-35(34)38)45-40(49)27-54(52,53)41(25-30-13-5-2-6-14-30)47-39(48)24-31-19-21-32-15-7-8-16-33(32)23-31/h1-19,21,23,28,36-37,41H,20,22,24-27H2,(H2,44,50)(H,45,49)(H,46,51)(H,47,48)(H,52,53)/t36-,37-,41?/m0/s1
InChIKeyQXOHLXNIKSAXEF-LVKKFFAXSA-N
XLogP5.88
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid with MolForge

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Related Compounds

[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
(2R)-2-[2-[3-(1-benzothiophen-3-yl)propanoyl]hydrazinyl]-3-phenylpropanamide
CID 69487131
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
[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
4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
CID 53482993
4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53482969
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 171919044
(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10190623
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 73347600
4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
CID 144944983

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid (CID 11650705) is [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid is NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)CP(=O)(O)C(Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid?
The InChIKey is QXOHLXNIKSAXEF-LVKKFFAXSA-N. The full InChI is InChI=1S/C43H43N4O6PS/c44-42(50)36(22-20-29-11-3-1-4-12-29)46-43(51)37(26-34-28-55-38-18-10-9-17-35(34)38)45-40(49)27-54(52,53)41(25-30-13-5-2-6-14-30)47-39(48)24-31-19-21-32-15-7-8-16-33(32)23-31/h1-19,21,23,28,36-37,41H,20,22,24-27H2,(H2,44,50)(H,45,49)(H,46,51)(H,47,48)(H,52,53)/t36-,37-,41?/m0/s1.
What are the key properties of [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid?
[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid has a molecular weight of 774.88 g/mol, XLogP of 5.88, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[1-[(2-naphthalen-2-ylacetyl)amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 11650705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).