tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate

C29H38N4O6S — CID 129082759

IUPACtert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)S
InChIInChI=1S/C29H38N4O6S/c1-28(2,3)39-27(36)32-24(29(4,5)40)26(35)31-23(17-18-13-15-20(16-14-18)33(37)38)25(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,13-16,22-24,40H,8,10,12,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t22?,23?,24-/m1/s1
InChIKeyMBSKHQZUNQAVEZ-KXTRFFEISA-N
MW570.71 g/mol
LogP4.42
Rot. Bonds9

About tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate (PubChem CID 129082759) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate
PubChem CID129082759
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Nametert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)S
InChIInChI=1S/C29H38N4O6S/c1-28(2,3)39-27(36)32-24(29(4,5)40)26(35)31-23(17-18-13-15-20(16-14-18)33(37)38)25(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,13-16,22-24,40H,8,10,12,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t22?,23?,24-/m1/s1
InChIKeyMBSKHQZUNQAVEZ-KXTRFFEISA-N
XLogP4.42
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.42
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123640142
2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 158660782
tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 90201975
4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
CID 123202560
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate
CID 144774079
N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770254
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate (CID 129082759) is tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)S.
What is the InChIKey of tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The InChIKey is MBSKHQZUNQAVEZ-KXTRFFEISA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-28(2,3)39-27(36)32-24(29(4,5)40)26(35)31-23(17-18-13-15-20(16-14-18)33(37)38)25(34)30-22-12-8-10-19-9-6-7-11-21(19)22/h6-7,9,11,13-16,22-24,40H,8,10,12,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t22?,23?,24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate has a molecular weight of 570.71 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 129082759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).