benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H44BrN5O6 — CID 6478217

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(N)=O
InChIInChI=1S/C38H44BrN5O6/c1-25(2)21-31(43-38(49)50-24-27-11-7-4-8-12-27)37(48)42-32(22-26-9-5-3-6-10-26)36(47)41-30(14-17-34(40)45)15-18-35(46)44-20-19-28-23-29(39)13-16-33(28)44/h3-13,15-16,18,23,25,30-32H,14,17,19-22,24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b18-15+/t30-,31-,32-/m0/s1
InChIKeyNLDJPJNIXHPWIS-VDRCVOBUSA-N
MW746.70 g/mol
LogP4.71
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478217) has the molecular formula C38H44BrN5O6 and a molecular weight of 746.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478217
Molecular FormulaC38H44BrN5O6
Molecular Weight746.70 g/mol
Exact Mass745.25
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(N)=O
InChIInChI=1S/C38H44BrN5O6/c1-25(2)21-31(43-38(49)50-24-27-11-7-4-8-12-27)37(48)42-32(22-26-9-5-3-6-10-26)36(47)41-30(14-17-34(40)45)15-18-35(46)44-20-19-28-23-29(39)13-16-33(28)44/h3-13,15-16,18,23,25,30-32H,14,17,19-22,24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b18-15+/t30-,31-,32-/m0/s1
InChIKeyNLDJPJNIXHPWIS-VDRCVOBUSA-N
XLogP4.71
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.70
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
({[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamoyl}-methyl)-carbamic acid benzyl ester
CID 2870550
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(5-chloroindolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478216
({[2-(2-Benzyloxycarbonylamino-acetylamino)-5-bromo-phenyl]-phenyl-methyl}-amino)-acetic acid methyl ester
CID 3108128
Methyl 2-{[(5-bromo-2-{3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}phenyl)phenylmethyl]amino}acetate
CID 3108129
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-anilino-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478170
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(N-methylanilino)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478175
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478176
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-indolin-1-yl-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478177
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(5-nitroindolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478209
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(5-fluoroindolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478214
benzyl N-[(1S)-2-[3-(aminomethyl)anilino]-1-(3-bromophenyl)-2-oxoethyl]carbamate
CID 177665560

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478217) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NLDJPJNIXHPWIS-VDRCVOBUSA-N. The full InChI is InChI=1S/C38H44BrN5O6/c1-25(2)21-31(43-38(49)50-24-27-11-7-4-8-12-27)37(48)42-32(22-26-9-5-3-6-10-26)36(47)41-30(14-17-34(40)45)15-18-35(46)44-20-19-28-23-29(39)13-16-33(28)44/h3-13,15-16,18,23,25,30-32H,14,17,19-22,24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b18-15+/t30-,31-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 746.70 g/mol, XLogP of 4.71, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).