tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate

C31H41ClN4O9 — CID 66935330

IUPACtert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
SMILESCC[C@@H](NC(=O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1OC)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H41ClN4O9/c1-9-23(18-10-12-22(24(16-18)36(41)42)27(38)44-30(2,3)4)34-28(39)35-26(37)20(17-33-29(40)45-31(5,6)7)14-19-15-21(32)11-13-25(19)43-8/h10-13,15-16,20,23H,9,14,17H2,1-8H3,(H,33,40)(H2,34,35,37,39)/t20-,23+/m0/s1
InChIKeyCLKUYMASGGGRJP-NZQKXSOJSA-N
MW649.14 g/mol
LogP5.87
Rot. Bonds11

About tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate

tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate (PubChem CID 66935330) has the molecular formula C31H41ClN4O9 and a molecular weight of 649.14 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
PubChem CID66935330
Molecular FormulaC31H41ClN4O9
Molecular Weight649.14 g/mol
Exact Mass648.26
IUPAC Nametert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
SMILESCC[C@@H](NC(=O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1OC)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H41ClN4O9/c1-9-23(18-10-12-22(24(16-18)36(41)42)27(38)44-30(2,3)4)34-28(39)35-26(37)20(17-33-29(40)45-31(5,6)7)14-19-15-21(32)11-13-25(19)43-8/h10-13,15-16,20,23H,9,14,17H2,1-8H3,(H,33,40)(H2,34,35,37,39)/t20-,23+/m0/s1
InChIKeyCLKUYMASGGGRJP-NZQKXSOJSA-N
XLogP5.87
TPSA175.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(1R)-1-[[(2R)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
CID 66935478
tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 88994805
tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 88994374
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid
CID 123818197
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 132653987
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184
tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 70815335
tert-butyl 4-[(1R)-1-[[(6R)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 70815232
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate (CID 66935330) is tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate is CC[C@@H](NC(=O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1OC)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate?
The InChIKey is CLKUYMASGGGRJP-NZQKXSOJSA-N. The full InChI is InChI=1S/C31H41ClN4O9/c1-9-23(18-10-12-22(24(16-18)36(41)42)27(38)44-30(2,3)4)34-28(39)35-26(37)20(17-33-29(40)45-31(5,6)7)14-19-15-21(32)11-13-25(19)43-8/h10-13,15-16,20,23H,9,14,17H2,1-8H3,(H,33,40)(H2,34,35,37,39)/t20-,23+/m0/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate?
tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate has a molecular weight of 649.14 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate is sourced from PubChem (CID 66935330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).