(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide

C48H62N6O6 — CID 101170780

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCc1cc(C)cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C48H62N6O6/c1-31(2)22-40(44(56)49-39(30-55)27-35-16-10-7-11-17-35)51-46(58)42(28-36-18-12-8-13-19-36)53-45(57)41(23-32(3)4)52-47(59)43(29-37-20-14-9-15-21-37)54-48(60)50-38-25-33(5)24-34(6)26-38/h7-21,24-26,31-32,39-43,55H,22-23,27-30H2,1-6H3,(H,49,56)(H,51,58)(H,52,59)(H,53,57)(H2,50,54,60)/t39-,40+,41+,42-,43-/m0/s1
InChIKeyHIZLQYFFOZKQRJ-SUUDYLNVSA-N
MW819.06 g/mol
LogP5.55
Rot. Bonds21

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 101170780) has the molecular formula C48H62N6O6 and a molecular weight of 819.06 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide
PubChem CID101170780
Molecular FormulaC48H62N6O6
Molecular Weight819.06 g/mol
Exact Mass818.47
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCc1cc(C)cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C48H62N6O6/c1-31(2)22-40(44(56)49-39(30-55)27-35-16-10-7-11-17-35)51-46(58)42(28-36-18-12-8-13-19-36)53-45(57)41(23-32(3)4)52-47(59)43(29-37-20-14-9-15-21-37)54-48(60)50-38-25-33(5)24-34(6)26-38/h7-21,24-26,31-32,39-43,55H,22-23,27-30H2,1-6H3,(H,49,56)(H,51,58)(H,52,59)(H,53,57)(H2,50,54,60)/t39-,40+,41+,42-,43-/m0/s1
InChIKeyHIZLQYFFOZKQRJ-SUUDYLNVSA-N
XLogP5.55
TPSA177.76 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(propanoylamino)pentanoyl]amino]pentanamide
CID 71192185
(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide
CID 58894162
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-methylpentanamide
CID 13055249
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide (CID 101170780) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide is Cc1cc(C)cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)c1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide?
The InChIKey is HIZLQYFFOZKQRJ-SUUDYLNVSA-N. The full InChI is InChI=1S/C48H62N6O6/c1-31(2)22-40(44(56)49-39(30-55)27-35-16-10-7-11-17-35)51-46(58)42(28-36-18-12-8-13-19-36)53-45(57)41(23-32(3)4)52-47(59)43(29-37-20-14-9-15-21-37)54-48(60)50-38-25-33(5)24-34(6)26-38/h7-21,24-26,31-32,39-43,55H,22-23,27-30H2,1-6H3,(H,49,56)(H,51,58)(H,52,59)(H,53,57)(H2,50,54,60)/t39-,40+,41+,42-,43-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 819.06 g/mol, XLogP of 5.55, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 101170780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).