(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

C36H50N8O8 — CID 23647501

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H50N8O8/c1-5-7-12-26(42-36(52)39-24-17-15-23(16-18-24)38-35(51)41-25-13-9-8-11-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-19-10-14-28(44)31(37)47/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1
InChIKeyYWYDWDOTLSYHKZ-OEUSGMNSSA-N
MW722.84 g/mol
LogP3.29
Rot. Bonds17

About (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23647501) has the molecular formula C36H50N8O8 and a molecular weight of 722.84 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23647501
Molecular FormulaC36H50N8O8
Molecular Weight722.84 g/mol
Exact Mass722.38
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H50N8O8/c1-5-7-12-26(42-36(52)39-24-17-15-23(16-18-24)38-35(51)41-25-13-9-8-11-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-19-10-14-28(44)31(37)47/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1
InChIKeyYWYDWDOTLSYHKZ-OEUSGMNSSA-N
XLogP3.29
TPSA241.16 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 53.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 23647501) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YWYDWDOTLSYHKZ-OEUSGMNSSA-N. The full InChI is InChI=1S/C36H50N8O8/c1-5-7-12-26(42-36(52)39-24-17-15-23(16-18-24)38-35(51)41-25-13-9-8-11-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-19-10-14-28(44)31(37)47/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 722.84 g/mol, XLogP of 3.29, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23647501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).