tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C24H29N5O7 — CID 27060346

IUPACtert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H29N5O7/c1-24(2,3)36-23(33)26-14-20(30)25-15-21(31)28-19(13-16-7-5-4-6-8-16)22(32)27-17-9-11-18(12-10-17)29(34)35/h4-12,19H,13-15H2,1-3H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)/t19-/m1/s1
InChIKeyVCWINMOJOGNKQE-LJQANCHMSA-N
MW499.52 g/mol
LogP1.90
Rot. Bonds10

About tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 27060346) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID27060346
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Nametert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H29N5O7/c1-24(2,3)36-23(33)26-14-20(30)25-15-21(31)28-19(13-16-7-5-4-6-8-16)22(32)27-17-9-11-18(12-10-17)29(34)35/h4-12,19H,13-15H2,1-3H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)/t19-/m1/s1
InChIKeyVCWINMOJOGNKQE-LJQANCHMSA-N
XLogP1.90
TPSA168.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.90
H-Bond Donors ≤ 54
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

tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 124929689
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 27060346) is tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is VCWINMOJOGNKQE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N5O7/c1-24(2,3)36-23(33)26-14-20(30)25-15-21(31)28-19(13-16-7-5-4-6-8-16)22(32)27-17-9-11-18(12-10-17)29(34)35/h4-12,19H,13-15H2,1-3H3,(H,25,30)(H,26,33)(H,27,32)(H,28,31)/t19-/m1/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 499.52 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 27060346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).