tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C25H40N4O6 — CID 70298868

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O6/c1-16(2)14-20(28(9)23(32)35-25(6,7)8)22(31)26-19(21(30)27-24(3,4)5)15-17-10-12-18(13-11-17)29(33)34/h10-13,16,19-20H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t19-,20-/m0/s1
InChIKeyHKEIBJYBMRWKKT-PMACEKPBSA-N
MW492.62 g/mol
LogP3.82
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 70298868) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID70298868
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O6/c1-16(2)14-20(28(9)23(32)35-25(6,7)8)22(31)26-19(21(30)27-24(3,4)5)15-17-10-12-18(13-11-17)29(33)34/h10-13,16,19-20H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t19-,20-/m0/s1
InChIKeyHKEIBJYBMRWKKT-PMACEKPBSA-N
XLogP3.82
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide
CID 54126929
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
CID 56633865
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
CID 102347201
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 70298868) is tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is HKEIBJYBMRWKKT-PMACEKPBSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-16(2)14-20(28(9)23(32)35-25(6,7)8)22(31)26-19(21(30)27-24(3,4)5)15-17-10-12-18(13-11-17)29(33)34/h10-13,16,19-20H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 492.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 70298868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).