[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid

C27H38BClN4O5 — CID 176661833

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)NCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C27H38BClN4O5/c1-17(2)13-22(26(35)33-24(18(3)4)28(37)38)31-25(34)23(15-20-11-8-12-21(29)14-20)32-27(36)30-16-19-9-6-5-7-10-19/h5-12,14,17-18,22-24,37-38H,13,15-16H2,1-4H3,(H,31,34)(H,33,35)(H2,30,32,36)/t22-,23-,24-/m0/s1
InChIKeyRXZCQBVFKXULSG-HJOGWXRNSA-N
MW544.89 g/mol
LogP2.43
Rot. Bonds13

About [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid (PubChem CID 176661833) has the molecular formula C27H38BClN4O5 and a molecular weight of 544.89 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
PubChem CID176661833
Molecular FormulaC27H38BClN4O5
Molecular Weight544.89 g/mol
Exact Mass544.26
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)NCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIInChI=1S/C27H38BClN4O5/c1-17(2)13-22(26(35)33-24(18(3)4)28(37)38)31-25(34)23(15-20-11-8-12-21(29)14-20)32-27(36)30-16-19-9-6-5-7-10-19/h5-12,14,17-18,22-24,37-38H,13,15-16H2,1-4H3,(H,31,34)(H,33,35)(H2,30,32,36)/t22-,23-,24-/m0/s1
InChIKeyRXZCQBVFKXULSG-HJOGWXRNSA-N
XLogP2.43
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661750
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
CID 176661791
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 102330804
2-(benzylcarbamoylamino)-4-methyl-N-(2-oxopentan-3-yl)pentanamide
CID 166719691
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
1-[(3-chlorophenyl)methyl]-3-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]urea
CID 110305706
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid (CID 176661833) is [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)NCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is RXZCQBVFKXULSG-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H38BClN4O5/c1-17(2)13-22(26(35)33-24(18(3)4)28(37)38)31-25(34)23(15-20-11-8-12-21(29)14-20)32-27(36)30-16-19-9-6-5-7-10-19/h5-12,14,17-18,22-24,37-38H,13,15-16H2,1-4H3,(H,31,34)(H,33,35)(H2,30,32,36)/t22-,23-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 544.89 g/mol, XLogP of 2.43, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 176661833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).