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

C36H49N7O8 — CID 23644711

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(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)C
InChIInChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
InChIKeyTWNLPZBPDKRBGW-KFZSMJGVSA-N
MW707.83 g/mol
LogP2.43
Rot. Bonds17

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

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23644711) has the molecular formula C36H49N7O8 and a molecular weight of 707.83 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23644711
Molecular FormulaC36H49N7O8
Molecular Weight707.83 g/mol
Exact Mass707.36
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(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)C
InChIInChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
InChIKeyTWNLPZBPDKRBGW-KFZSMJGVSA-N
XLogP2.43
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]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-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23644711) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1ccc(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)C.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is TWNLPZBPDKRBGW-KFZSMJGVSA-N. The full InChI is InChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 707.83 g/mol, XLogP of 2.43, 17 rotatable bonds, 7 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-oxobutan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).