(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C42H56N8O5 — CID 59751675

IUPAC(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C42H56N8O5/c1-28(2)25-35(47-40(53)36(27-30-15-7-4-8-16-30)46-38(51)32(44)26-29-13-5-3-6-14-29)39(52)45-34(18-11-12-22-43)41(54)49-23-20-31(21-24-49)50-37-19-10-9-17-33(37)48-42(50)55/h3-10,13-17,19,28,31-32,34-36H,11-12,18,20-27,43-44H2,1-2H3,(H,45,52)(H,46,51)(H,47,53)(H,48,55)/t32-,34-,35-,36-/m1/s1
InChIKeyBPXPUEDLWGZNNF-DCZZOZOESA-N
MW752.96 g/mol
LogP2.94
Rot. Bonds18

About (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 59751675) has the molecular formula C42H56N8O5 and a molecular weight of 752.96 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID59751675
Molecular FormulaC42H56N8O5
Molecular Weight752.96 g/mol
Exact Mass752.44
IUPAC Name(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C42H56N8O5/c1-28(2)25-35(47-40(53)36(27-30-15-7-4-8-16-30)46-38(51)32(44)26-29-13-5-3-6-14-29)39(52)45-34(18-11-12-22-43)41(54)49-23-20-31(21-24-49)50-37-19-10-9-17-33(37)48-42(50)55/h3-10,13-17,19,28,31-32,34-36H,11-12,18,20-27,43-44H2,1-2H3,(H,45,52)(H,46,51)(H,47,53)(H,48,55)/t32-,34-,35-,36-/m1/s1
InChIKeyBPXPUEDLWGZNNF-DCZZOZOESA-N
XLogP2.94
TPSA197.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 163949406
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 130335620
(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 118410548
(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 130335616
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid
CID 139426576
(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146509793
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-N-methylpiperazine-1-carboxamide
CID 155783319
1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 174951821
(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
CID 155783369
(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 155783385

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 59751675) is (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is BPXPUEDLWGZNNF-DCZZOZOESA-N. The full InChI is InChI=1S/C42H56N8O5/c1-28(2)25-35(47-40(53)36(27-30-15-7-4-8-16-30)46-38(51)32(44)26-29-13-5-3-6-14-29)39(52)45-34(18-11-12-22-43)41(54)49-23-20-31(21-24-49)50-37-19-10-9-17-33(37)48-42(50)55/h3-10,13-17,19,28,31-32,34-36H,11-12,18,20-27,43-44H2,1-2H3,(H,45,52)(H,46,51)(H,47,53)(H,48,55)/t32-,34-,35-,36-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 752.96 g/mol, XLogP of 2.94, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59751675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).