tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate

C23H33BrN4O7 — CID 70831107

IUPACtert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C23H33BrN4O7/c1-13(2)18(28-22(33)34-6)20(31)27-16(11-26-21(32)35-23(3,4)5)19(30)25-12-17(29)14-7-9-15(24)10-8-14/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)/t16-,18-/m0/s1
InChIKeyPCLBIJFUJZNYSZ-WMZOPIPTSA-N
MW557.44 g/mol
LogP2.14
Rot. Bonds10

About tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 70831107) has the molecular formula C23H33BrN4O7 and a molecular weight of 557.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
PubChem CID70831107
Molecular FormulaC23H33BrN4O7
Molecular Weight557.44 g/mol
Exact Mass556.15
IUPAC Nametert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C23H33BrN4O7/c1-13(2)18(28-22(33)34-6)20(31)27-16(11-26-21(32)35-23(3,4)5)19(30)25-12-17(29)14-7-9-15(24)10-8-14/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)/t16-,18-/m0/s1
InChIKeyPCLBIJFUJZNYSZ-WMZOPIPTSA-N
XLogP2.14
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate 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 tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate (CID 70831107) is tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate?
The InChIKey is PCLBIJFUJZNYSZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H33BrN4O7/c1-13(2)18(28-22(33)34-6)20(31)27-16(11-26-21(32)35-23(3,4)5)19(30)25-12-17(29)14-7-9-15(24)10-8-14/h7-10,13,16,18H,11-12H2,1-6H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)/t16-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 557.44 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 70831107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).