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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).