(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide

C18H29BrN3O5P — CID 71748303

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide
SMILESCCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)OCC
InChIInChI=1S/C18H29BrN3O5P/c1-5-26-28(25,27-6-2)12-20-17(23)16(11-13(3)4)22-18(24)21-15-9-7-14(19)8-10-15/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1
InChIKeyJSBDBKWVBGKBPM-INIZCTEOSA-N
MW478.32 g/mol
LogP4.33
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide

(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide (PubChem CID 71748303) has the molecular formula C18H29BrN3O5P and a molecular weight of 478.32 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide
PubChem CID71748303
Molecular FormulaC18H29BrN3O5P
Molecular Weight478.32 g/mol
Exact Mass477.10
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide
SMILESCCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)OCC
InChIInChI=1S/C18H29BrN3O5P/c1-5-26-28(25,27-6-2)12-20-17(23)16(11-13(3)4)22-18(24)21-15-9-7-14(19)8-10-15/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1
InChIKeyJSBDBKWVBGKBPM-INIZCTEOSA-N
XLogP4.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
ethyl hydrogen ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 89846407
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
{[(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanoyl]amino}acetic acid
CID 71526008
(2S)-2-{[(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} propanoic acid
CID 71525919
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526007
(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526009
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526011
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino} pentanamide
CID 71526097
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide (CID 71748303) is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide is CCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)OCC.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide?
The InChIKey is JSBDBKWVBGKBPM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29BrN3O5P/c1-5-26-28(25,27-6-2)12-20-17(23)16(11-13(3)4)22-18(24)21-15-9-7-14(19)8-10-15/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,23)(H2,21,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide?
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide has a molecular weight of 478.32 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)-4-methylpentanamide is sourced from PubChem (CID 71748303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).