(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide

C47H58N6O5 — CID 166464034

IUPAC(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CN)N(C)C(=O)CCN(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C47H58N6O5/c1-33(2)30-39(47(58)53-27-14-15-28-53)49-44(55)41(32-48)52(4)42(54)26-29-51(3)46(57)40(31-34-22-24-36(25-23-34)35-16-8-5-9-17-35)50-45(56)43(37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-25,33,39-41,43H,14-15,26-32,48H2,1-4H3,(H,49,55)(H,50,56)/t39-,40-,41-/m0/s1
InChIKeySNSSTXUAEPZPGT-YKXUKSTASA-N
MW787.02 g/mol
LogP5.00
Rot. Bonds18

About (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide

(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide (PubChem CID 166464034) has the molecular formula C47H58N6O5 and a molecular weight of 787.02 g/mol. Its IUPAC name is (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide
PubChem CID166464034
Molecular FormulaC47H58N6O5
Molecular Weight787.02 g/mol
Exact Mass786.45
IUPAC Name(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CN)N(C)C(=O)CCN(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C47H58N6O5/c1-33(2)30-39(47(58)53-27-14-15-28-53)49-44(55)41(32-48)52(4)42(54)26-29-51(3)46(57)40(31-34-22-24-36(25-23-34)35-16-8-5-9-17-35)50-45(56)43(37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-25,33,39-41,43H,14-15,26-32,48H2,1-4H3,(H,49,55)(H,50,56)/t39-,40-,41-/m0/s1
InChIKeySNSSTXUAEPZPGT-YKXUKSTASA-N
XLogP5.00
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide 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

(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466781
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
N-[(2R)-1-oxo-1-(4-oxopiperidin-1-yl)-3-phenylpropan-2-yl]-2,2-diphenylacetamide
CID 41094026
3-amino-2-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-3-phenylpropanamide;hydrochloride
CID 119762004
N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,2-diphenylacetamide
CID 40927553
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]propanamide
CID 110351376
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide?
The IUPAC name of (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide (CID 166464034) is (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide?
The canonical SMILES for (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide is CC(C)C[C@H](NC(=O)[C@H](CN)N(C)C(=O)CCN(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide?
The InChIKey is SNSSTXUAEPZPGT-YKXUKSTASA-N. The full InChI is InChI=1S/C47H58N6O5/c1-33(2)30-39(47(58)53-27-14-15-28-53)49-44(55)41(32-48)52(4)42(54)26-29-51(3)46(57)40(31-34-22-24-36(25-23-34)35-16-8-5-9-17-35)50-45(56)43(37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-25,33,39-41,43H,14-15,26-32,48H2,1-4H3,(H,49,55)(H,50,56)/t39-,40-,41-/m0/s1.
What are the key properties of (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide?
(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide has a molecular weight of 787.02 g/mol, XLogP of 5.00, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 166464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).