(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid

C39H66N6O8 — CID 59091325

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C39H66N6O8/c1-7-19-40-37(51)33(24(2)3)43-36(50)30-18-11-13-20-44(30)38(52)28(23-32(47)48)41-35(49)29-17-12-14-21-45(29)39(53)34(25(4)5)42-31(46)22-26(6)27-15-9-8-10-16-27/h24-30,33-34H,7-23H2,1-6H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,47,48)/t26-,28-,29-,30-,33-,34-/m0/s1
InChIKeyFKPKTLYHKPUFDK-NUKIMCBMSA-N
MW746.99 g/mol
LogP3.12
Rot. Bonds17

About (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 59091325) has the molecular formula C39H66N6O8 and a molecular weight of 746.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID59091325
Molecular FormulaC39H66N6O8
Molecular Weight746.99 g/mol
Exact Mass746.49
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C39H66N6O8/c1-7-19-40-37(51)33(24(2)3)43-36(50)30-18-11-13-20-44(30)38(52)28(23-32(47)48)41-35(49)29-17-12-14-21-45(29)39(53)34(25(4)5)42-31(46)22-26(6)27-15-9-8-10-16-27/h24-30,33-34H,7-23H2,1-6H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,47,48)/t26-,28-,29-,30-,33-,34-/m0/s1
InChIKeyFKPKTLYHKPUFDK-NUKIMCBMSA-N
XLogP3.12
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.99
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-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)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid (CID 59091325) is (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is FKPKTLYHKPUFDK-NUKIMCBMSA-N. The full InChI is InChI=1S/C39H66N6O8/c1-7-19-40-37(51)33(24(2)3)43-36(50)30-18-11-13-20-44(30)38(52)28(23-32(47)48)41-35(49)29-17-12-14-21-45(29)39(53)34(25(4)5)42-31(46)22-26(6)27-15-9-8-10-16-27/h24-30,33-34H,7-23H2,1-6H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,47,48)/t26-,28-,29-,30-,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 746.99 g/mol, XLogP of 3.12, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59091325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).