(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C44H66N8O11 — CID 166628161

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)O
InChIInChI=1S/C44H66N8O11/c1-26(2)21-31(43(61)52-20-10-14-34(52)40(58)50-33(44(62)63)22-27(3)4)49-41(59)35(24-38(55)56)51(5)42(60)32(23-28-11-7-6-8-12-28)48-39(57)30(16-17-36(45)53)47-37(54)18-15-29-13-9-19-46-25-29/h9,13,15,18-19,25-28,30-35H,6-8,10-12,14,16-17,20-24H2,1-5H3,(H2,45,53)(H,47,54)(H,48,57)(H,49,59)(H,50,58)(H,55,56)(H,62,63)/b18-15+/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyUQFIFQIDGRVEHC-KAOAYPCVSA-N
MW883.06 g/mol
LogP1.74
Rot. Bonds24

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 166628161) has the molecular formula C44H66N8O11 and a molecular weight of 883.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID166628161
Molecular FormulaC44H66N8O11
Molecular Weight883.06 g/mol
Exact Mass882.49
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)O
InChIInChI=1S/C44H66N8O11/c1-26(2)21-31(43(61)52-20-10-14-34(52)40(58)50-33(44(62)63)22-27(3)4)49-41(59)35(24-38(55)56)51(5)42(60)32(23-28-11-7-6-8-12-28)48-39(57)30(16-17-36(45)53)47-37(54)18-15-29-13-9-19-46-25-29/h9,13,15,18-19,25-28,30-35H,6-8,10-12,14,16-17,20-24H2,1-5H3,(H2,45,53)(H,47,54)(H,48,57)(H,49,59)(H,50,58)(H,55,56)(H,62,63)/b18-15+/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyUQFIFQIDGRVEHC-KAOAYPCVSA-N
XLogP1.74
TPSA287.60 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-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)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 166628161) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is UQFIFQIDGRVEHC-KAOAYPCVSA-N. The full InChI is InChI=1S/C44H66N8O11/c1-26(2)21-31(43(61)52-20-10-14-34(52)40(58)50-33(44(62)63)22-27(3)4)49-41(59)35(24-38(55)56)51(5)42(60)32(23-28-11-7-6-8-12-28)48-39(57)30(16-17-36(45)53)47-37(54)18-15-29-13-9-19-46-25-29/h9,13,15,18-19,25-28,30-35H,6-8,10-12,14,16-17,20-24H2,1-5H3,(H2,45,53)(H,47,54)(H,48,57)(H,49,59)(H,50,58)(H,55,56)(H,62,63)/b18-15+/t30-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 883.06 g/mol, XLogP of 1.74, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166628161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).