benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C30H32BrN3O6 — CID 87207025

IUPACbenzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(=O)CBr)cc1)OCc1ccccc1
InChIInChI=1S/C30H32BrN3O6/c31-19-27(35)24-14-16-25(17-15-24)33-28(36)26(34-30(38)40-21-23-11-5-2-6-12-23)13-7-8-18-32-29(37)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,32,37)(H,33,36)(H,34,38)/t26-/m0/s1
InChIKeyLCEHPUQALGIADG-SANMLTNESA-N
MW610.51 g/mol
LogP5.59
Rot. Bonds14

About benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 87207025) has the molecular formula C30H32BrN3O6 and a molecular weight of 610.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID87207025
Molecular FormulaC30H32BrN3O6
Molecular Weight610.51 g/mol
Exact Mass609.15
IUPAC Namebenzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(=O)CBr)cc1)OCc1ccccc1
InChIInChI=1S/C30H32BrN3O6/c31-19-27(35)24-14-16-25(17-15-24)33-28(36)26(34-30(38)40-21-23-11-5-2-6-12-23)13-7-8-18-32-29(37)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,32,37)(H,33,36)(H,34,38)/t26-/m0/s1
InChIKeyLCEHPUQALGIADG-SANMLTNESA-N
XLogP5.59
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
CID 144755210
benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10625863
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 87207025) is benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(=O)CBr)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is LCEHPUQALGIADG-SANMLTNESA-N. The full InChI is InChI=1S/C30H32BrN3O6/c31-19-27(35)24-14-16-25(17-15-24)33-28(36)26(34-30(38)40-21-23-11-5-2-6-12-23)13-7-8-18-32-29(37)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,32,37)(H,33,36)(H,34,38)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 610.51 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 87207025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).