(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

C37H39N3O6 — CID 57104835

IUPAC(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@H](c1ccc(CC(N)=O)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C37H39N3O6/c1-26(29-21-19-27(20-22-29)24-33(38)41)40(35(42)34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)32(36(43)44)18-11-23-39-37(45)46-25-28-12-5-2-6-13-28/h2-10,12-17,19-22,26,32,34H,11,18,23-25H2,1H3,(H2,38,41)(H,39,45)(H,43,44)/t26-,32-/m1/s1
InChIKeyKGXGYBCVCLAHHA-HVIPQOSHSA-N
MW621.73 g/mol
LogP5.60
Rot. Bonds15

About (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 57104835) has the molecular formula C37H39N3O6 and a molecular weight of 621.73 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID57104835
Molecular FormulaC37H39N3O6
Molecular Weight621.73 g/mol
Exact Mass621.28
IUPAC Name(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@H](c1ccc(CC(N)=O)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C37H39N3O6/c1-26(29-21-19-27(20-22-29)24-33(38)41)40(35(42)34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)32(36(43)44)18-11-23-39-37(45)46-25-28-12-5-2-6-13-28/h2-10,12-17,19-22,26,32,34H,11,18,23-25H2,1H3,(H2,38,41)(H,39,45)(H,43,44)/t26-,32-/m1/s1
InChIKeyKGXGYBCVCLAHHA-HVIPQOSHSA-N
XLogP5.60
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(4R)-5-amino-4-[[4-(2-amino-2-oxoethyl)phenyl]methyl-(naphthalene-2-carbonyl)amino]-5-oxopentyl]carbamate
CID 54051974
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
2-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67292704
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 57104835) is (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is C[C@H](c1ccc(CC(N)=O)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KGXGYBCVCLAHHA-HVIPQOSHSA-N. The full InChI is InChI=1S/C37H39N3O6/c1-26(29-21-19-27(20-22-29)24-33(38)41)40(35(42)34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)32(36(43)44)18-11-23-39-37(45)46-25-28-12-5-2-6-13-28/h2-10,12-17,19-22,26,32,34H,11,18,23-25H2,1H3,(H2,38,41)(H,39,45)(H,43,44)/t26-,32-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 621.73 g/mol, XLogP of 5.60, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 57104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).