2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid

C31H26BrN3O8 — CID 70007662

IUPAC2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid
SMILESCOC(=O)N(Cc1ccc(Br)cc1)[C@@](C)(C(=O)Nc1cccc2ccccc12)N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C31H26BrN3O8/c1-31(34(30(42)43-2)18-19-14-16-21(32)17-15-19,29(41)33-24-12-7-9-20-8-3-4-10-22(20)24)35(26(36)28(39)40)25-13-6-5-11-23(25)27(37)38/h3-17H,18H2,1-2H3,(H,33,41)(H,37,38)(H,39,40)/t31-/m1/s1
InChIKeyCXZVPQOREKIENP-WJOKGBTCSA-N
MW648.47 g/mol
LogP5.34
Rot. Bonds8

About 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid

2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid (PubChem CID 70007662) has the molecular formula C31H26BrN3O8 and a molecular weight of 648.47 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid
PubChem CID70007662
Molecular FormulaC31H26BrN3O8
Molecular Weight648.47 g/mol
Exact Mass647.09
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid
SMILESCOC(=O)N(Cc1ccc(Br)cc1)[C@@](C)(C(=O)Nc1cccc2ccccc12)N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C31H26BrN3O8/c1-31(34(30(42)43-2)18-19-14-16-21(32)17-15-19,29(41)33-24-12-7-9-20-8-3-4-10-22(20)24)35(26(36)28(39)40)25-13-6-5-11-23(25)27(37)38/h3-17H,18H2,1-2H3,(H,33,41)(H,37,38)(H,39,40)/t31-/m1/s1
InChIKeyCXZVPQOREKIENP-WJOKGBTCSA-N
XLogP5.34
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.47
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9040291
(2R)-2-benzyl-N-hydroxy-2-methyl-N'-naphthalen-1-ylpropanediamide
CID 102506983
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
2-[benzyl(methyl)amino]-N-naphthalen-1-ylacetamide
CID 8901088
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
N-benzyl-N-tert-butylnaphthalene-1-carboxamide
CID 10914114
tert-butyl-[[4-[(naphthalene-1-carbonylamino)methyl]phenyl]methyl]carbamic acid
CID 68877183
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108963306
3-amino-2,2,3-trimethyl-N-naphthalen-1-ylbutanamide
CID 65264771
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
N-(4-bromophenyl)-2-[(4-bromophenyl)methyl-(2-methoxybenzoyl)amino]benzamide
CID 3633923

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid (CID 70007662) is 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid is COC(=O)N(Cc1ccc(Br)cc1)[C@@](C)(C(=O)Nc1cccc2ccccc12)N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid?
The InChIKey is CXZVPQOREKIENP-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26BrN3O8/c1-31(34(30(42)43-2)18-19-14-16-21(32)17-15-19,29(41)33-24-12-7-9-20-8-3-4-10-22(20)24)35(26(36)28(39)40)25-13-6-5-11-23(25)27(37)38/h3-17H,18H2,1-2H3,(H,33,41)(H,37,38)(H,39,40)/t31-/m1/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid?
2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid has a molecular weight of 648.47 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid is sourced from PubChem (CID 70007662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).