4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid

C30H38N4O7 — CID 175395638

IUPAC4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCN(C3CCOCC3)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H38N4O7/c1-30(2,3)41-29(39)32-25(27(36)31-22-8-6-21(7-9-22)28(37)38)18-20-4-10-24(11-5-20)34-15-14-33(19-26(34)35)23-12-16-40-17-13-23/h4-11,23,25H,12-19H2,1-3H3,(H,31,36)(H,32,39)(H,37,38)
InChIKeyNGUGLVIHDFYZLV-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.29
Rot. Bonds8

About 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid (PubChem CID 175395638) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
PubChem CID175395638
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCN(C3CCOCC3)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H38N4O7/c1-30(2,3)41-29(39)32-25(27(36)31-22-8-6-21(7-9-22)28(37)38)18-20-4-10-24(11-5-20)34-15-14-33(19-26(34)35)23-12-16-40-17-13-23/h4-11,23,25H,12-19H2,1-3H3,(H,31,36)(H,32,39)(H,37,38)
InChIKeyNGUGLVIHDFYZLV-UHFFFAOYSA-N
XLogP3.29
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175395738
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
CID 175509877
tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate
CID 175509769
ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
CID 175509869
tert-butyl N-[[4-[[1-oxo-3-[4-[4-(3-oxomorpholin-4-yl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123339344
4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 175395740
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid (CID 175395638) is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(N2CCN(C3CCOCC3)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid?
The InChIKey is NGUGLVIHDFYZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-30(2,3)41-29(39)32-25(27(36)31-22-8-6-21(7-9-22)28(37)38)18-20-4-10-24(11-5-20)34-15-14-33(19-26(34)35)23-12-16-40-17-13-23/h4-11,23,25H,12-19H2,1-3H3,(H,31,36)(H,32,39)(H,37,38).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid?
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid has a molecular weight of 566.66 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175395638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).