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

C29H39N5O7 — CID 124929689

IUPACtert-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
SMILESCCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)/t19-,23+,24+/m1/s1
InChIKeyHNSVYXUELBPFEO-YGOYIFOWSA-N
MW569.66 g/mol
LogP3.85
Rot. Bonds13

About 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

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 (PubChem CID 124929689) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID124929689
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Nametert-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
SMILESCCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)/t19-,23+,24+/m1/s1
InChIKeyHNSVYXUELBPFEO-YGOYIFOWSA-N
XLogP3.85
TPSA168.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.85
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'}

Analyze 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 with MolForge

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Related Compounds

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
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 95370557
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is HNSVYXUELBPFEO-YGOYIFOWSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)/t19-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 569.66 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124929689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).