(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid

C37H62N6O9 — CID 59091313

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(C)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)C(C)O
InChIInChI=1S/C37H62N6O9/c1-6-17-38-35(50)32(24(5)44)41-34(49)28-19-23(4)21-43(28)36(51)26(20-30(46)47)39-33(48)27-14-10-11-18-42(27)37(52)31(22(2)3)40-29(45)16-15-25-12-8-7-9-13-25/h22-28,31-32,44H,6-21H2,1-5H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,46,47)/t23?,24?,26-,27-,28-,31-,32-/m0/s1
InChIKeyLIGDNLIJPOOJKA-LFRYDYIBSA-N
MW734.94 g/mol
LogP1.46
Rot. Bonds17

About (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 59091313) has the molecular formula C37H62N6O9 and a molecular weight of 734.94 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID59091313
Molecular FormulaC37H62N6O9
Molecular Weight734.94 g/mol
Exact Mass734.46
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(C)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)C(C)O
InChIInChI=1S/C37H62N6O9/c1-6-17-38-35(50)32(24(5)44)41-34(49)28-19-23(4)21-43(28)36(51)26(20-30(46)47)39-33(48)27-14-10-11-18-42(27)37(52)31(22(2)3)40-29(45)16-15-25-12-8-7-9-13-25/h22-28,31-32,44H,6-21H2,1-5H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,46,47)/t23?,24?,26-,27-,28-,31-,32-/m0/s1
InChIKeyLIGDNLIJPOOJKA-LFRYDYIBSA-N
XLogP1.46
TPSA214.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 91498853
(2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 73345751
(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 59091328
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide
CID 160866171
(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 59091365
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521037
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 175728071
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 71376608
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 46906528
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid (CID 59091313) is (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(C)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)C(C)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is LIGDNLIJPOOJKA-LFRYDYIBSA-N. The full InChI is InChI=1S/C37H62N6O9/c1-6-17-38-35(50)32(24(5)44)41-34(49)28-19-23(4)21-43(28)36(51)26(20-30(46)47)39-33(48)27-14-10-11-18-42(27)37(52)31(22(2)3)40-29(45)16-15-25-12-8-7-9-13-25/h22-28,31-32,44H,6-21H2,1-5H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,46,47)/t23?,24?,26-,27-,28-,31-,32-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 734.94 g/mol, XLogP of 1.46, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-(3-cyclohexylpropanoylamino)-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59091313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).