(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

C29H36N4O7 — CID 166640140

IUPAC(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H36N4O7/c1-5-6-10-24(27(35)39-18-19-12-14-21(15-13-19)33(37)38)31-26(34)25(32-28(36)40-29(2,3)4)16-20-17-30-23-11-8-7-9-22(20)23/h7-9,11-15,17,24-25,30H,5-6,10,16,18H2,1-4H3,(H,31,34)(H,32,36)/t24-,25-/m1/s1
InChIKeyZEITZJHUEMPOQT-JWQCQUIFSA-N
MW552.63 g/mol
LogP4.93
Rot. Bonds12

About (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (PubChem CID 166640140) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
PubChem CID166640140
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H36N4O7/c1-5-6-10-24(27(35)39-18-19-12-14-21(15-13-19)33(37)38)31-26(34)25(32-28(36)40-29(2,3)4)16-20-17-30-23-11-8-7-9-22(20)23/h7-9,11-15,17,24-25,30H,5-6,10,16,18H2,1-4H3,(H,31,34)(H,32,36)/t24-,25-/m1/s1
InChIKeyZEITZJHUEMPOQT-JWQCQUIFSA-N
XLogP4.93
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13391310
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (CID 166640140) is (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The InChIKey is ZEITZJHUEMPOQT-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-5-6-10-24(27(35)39-18-19-12-14-21(15-13-19)33(37)38)31-26(34)25(32-28(36)40-29(2,3)4)16-20-17-30-23-11-8-7-9-22(20)23/h7-9,11-15,17,24-25,30H,5-6,10,16,18H2,1-4H3,(H,31,34)(H,32,36)/t24-,25-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate has a molecular weight of 552.63 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is sourced from PubChem (CID 166640140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).