tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate

C42H54Br2N6O7 — CID 11578833

IUPACtert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C42H54Br2N6O7/c1-42(2,3)57-41(55)50-23-21-49(22-24-50)39(53)34(18-10-11-20-46-40(54)56-28-30-15-8-5-9-16-30)48-38(52)35(27-31-25-32(43)37(45)33(44)26-31)47-36(51)19-12-17-29-13-6-4-7-14-29/h4-9,13-16,25-26,34-35H,10-12,17-24,27-28,45H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t34-,35+/m0/s1
InChIKeyUZSKGHMZLGMBDM-OIDHKYIRSA-N
MW914.74 g/mol
LogP6.50
Rot. Bonds17

About tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate (PubChem CID 11578833) has the molecular formula C42H54Br2N6O7 and a molecular weight of 914.74 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate
PubChem CID11578833
Molecular FormulaC42H54Br2N6O7
Molecular Weight914.74 g/mol
Exact Mass912.24
IUPAC Nametert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C42H54Br2N6O7/c1-42(2,3)57-41(55)50-23-21-49(22-24-50)39(53)34(18-10-11-20-46-40(54)56-28-30-15-8-5-9-16-30)48-38(52)35(27-31-25-32(43)37(45)33(44)26-31)47-36(51)19-12-17-29-13-6-4-7-14-29/h4-9,13-16,25-26,34-35H,10-12,17-24,27-28,45H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t34-,35+/m0/s1
InChIKeyUZSKGHMZLGMBDM-OIDHKYIRSA-N
XLogP6.50
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.74
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 11513270
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 11657943
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
CID 139367144
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
CID 86596623
benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 57027322
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide
CID 11534977
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate (CID 11578833) is tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](Cc2cc(Br)c(N)c(Br)c2)NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate?
The InChIKey is UZSKGHMZLGMBDM-OIDHKYIRSA-N. The full InChI is InChI=1S/C42H54Br2N6O7/c1-42(2,3)57-41(55)50-23-21-49(22-24-50)39(53)34(18-10-11-20-46-40(54)56-28-30-15-8-5-9-16-30)48-38(52)35(27-31-25-32(43)37(45)33(44)26-31)47-36(51)19-12-17-29-13-6-4-7-14-29/h4-9,13-16,25-26,34-35H,10-12,17-24,27-28,45H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t34-,35+/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate has a molecular weight of 914.74 g/mol, XLogP of 6.50, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 11578833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).