(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid

C38H63N7O11 — CID 166635748

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H63N7O11/c1-21(2)17-28(37(54)45-16-10-9-13-30(45)36(53)44-29(38(55)56)18-22(3)4)43-35(52)27(20-32(48)49)42-34(51)26(19-24-11-7-6-8-12-24)41-33(50)25(40-23(5)46)14-15-31(39)47/h21-22,24-30H,6-20H2,1-5H3,(H2,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,48,49)(H,55,56)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyJQQXEGNIABATIL-WPMUBMLPSA-N
MW793.96 g/mol
LogP0.70
Rot. Bonds22

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 166635748) has the molecular formula C38H63N7O11 and a molecular weight of 793.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID166635748
Molecular FormulaC38H63N7O11
Molecular Weight793.96 g/mol
Exact Mass793.46
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H63N7O11/c1-21(2)17-28(37(54)45-16-10-9-13-30(45)36(53)44-29(38(55)56)18-22(3)4)43-35(52)27(20-32(48)49)42-34(51)26(19-24-11-7-6-8-12-24)41-33(50)25(40-23(5)46)14-15-31(39)47/h21-22,24-30H,6-20H2,1-5H3,(H2,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,48,49)(H,55,56)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyJQQXEGNIABATIL-WPMUBMLPSA-N
XLogP0.70
TPSA283.50 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 50.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 166635748) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is JQQXEGNIABATIL-WPMUBMLPSA-N. The full InChI is InChI=1S/C38H63N7O11/c1-21(2)17-28(37(54)45-16-10-9-13-30(45)36(53)44-29(38(55)56)18-22(3)4)43-35(52)27(20-32(48)49)42-34(51)26(19-24-11-7-6-8-12-24)41-33(50)25(40-23(5)46)14-15-31(39)47/h21-22,24-30H,6-20H2,1-5H3,(H2,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,48,49)(H,55,56)/t25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 793.96 g/mol, XLogP of 0.70, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]piperidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).