benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate

C52H55N5O8 — CID 67739974

IUPACbenzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(=O)[C@@H]1CCC(C(=O)[C@@H](N)CC(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C52H55N5O8/c1-52(2,3)65-51(63)56-44(28-37-30-54-42-21-13-12-20-38(37)42)49(61)55-43(27-33-22-23-34-16-10-11-19-36(34)26-33)50(62)57-48(60)40-25-24-39(46(40)35-17-8-5-9-18-35)47(59)41(53)29-45(58)64-31-32-14-6-4-7-15-32/h4-23,26,30,39-41,43-44,46,54H,24-25,27-29,31,53H2,1-3H3,(H,55,61)(H,56,63)(H,57,60,62)/t39?,40-,41+,43+,44+,46-/m1/s1
InChIKeyJEMDTNCXNYDWOI-KUHDCNIWSA-N
MW878.04 g/mol
LogP6.97
Rot. Bonds16

About benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate

benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate (PubChem CID 67739974) has the molecular formula C52H55N5O8 and a molecular weight of 878.04 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate
PubChem CID67739974
Molecular FormulaC52H55N5O8
Molecular Weight878.04 g/mol
Exact Mass877.41
IUPAC Namebenzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(=O)[C@@H]1CCC(C(=O)[C@@H](N)CC(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C52H55N5O8/c1-52(2,3)65-51(63)56-44(28-37-30-54-42-21-13-12-20-38(37)42)49(61)55-43(27-33-22-23-34-16-10-11-19-36(34)26-33)50(62)57-48(60)40-25-24-39(46(40)35-17-8-5-9-18-35)47(59)41(53)29-45(58)64-31-32-14-6-4-7-15-32/h4-23,26,30,39-41,43-44,46,54H,24-25,27-29,31,53H2,1-3H3,(H,55,61)(H,56,63)(H,57,60,62)/t39?,40-,41+,43+,44+,46-/m1/s1
InChIKeyJEMDTNCXNYDWOI-KUHDCNIWSA-N
XLogP6.97
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.04
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 22858467
benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
CID 10010733
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 22858461
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10676757
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S,3R)-2-naphthalen-2-yl-3-phenylcyclopropanecarbonyl]amino]-4-oxobutanoic acid
CID 67911966
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate (CID 67739974) is benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(=O)[C@@H]1CCC(C(=O)[C@@H](N)CC(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate?
The InChIKey is JEMDTNCXNYDWOI-KUHDCNIWSA-N. The full InChI is InChI=1S/C52H55N5O8/c1-52(2,3)65-51(63)56-44(28-37-30-54-42-21-13-12-20-38(37)42)49(61)55-43(27-33-22-23-34-16-10-11-19-36(34)26-33)50(62)57-48(60)40-25-24-39(46(40)35-17-8-5-9-18-35)47(59)41(53)29-45(58)64-31-32-14-6-4-7-15-32/h4-23,26,30,39-41,43-44,46,54H,24-25,27-29,31,53H2,1-3H3,(H,55,61)(H,56,63)(H,57,60,62)/t39?,40-,41+,43+,44+,46-/m1/s1.
What are the key properties of benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate has a molecular weight of 878.04 g/mol, XLogP of 6.97, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[(2R,3R)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]carbamoyl]-2-phenylcyclopentyl]-4-oxobutanoate is sourced from PubChem (CID 67739974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).