tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate

C29H39N5O9S — CID 178167964

IUPACtert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N5O9S/c1-18(2)25(33-44(41,42)21-13-11-20(12-14-21)34(39)40)27(37)32-23(17-19-9-7-6-8-10-19)26(36)31-22(15-16-24(30)35)28(38)43-29(3,4)5/h6-14,18,22-23,25,33H,15-17H2,1-5H3,(H2,30,35)(H,31,36)(H,32,37)/t22-,23-,25-/m0/s1
InChIKeyVWMTVXOLOOHKKM-LSQMVHIFSA-N
MW633.72 g/mol
LogP1.72
Rot. Bonds15

About tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate

tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate (PubChem CID 178167964) has the molecular formula C29H39N5O9S and a molecular weight of 633.72 g/mol. Its IUPAC name is tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
PubChem CID178167964
Molecular FormulaC29H39N5O9S
Molecular Weight633.72 g/mol
Exact Mass633.25
IUPAC Nametert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N5O9S/c1-18(2)25(33-44(41,42)21-13-11-20(12-14-21)34(39)40)27(37)32-23(17-19-9-7-6-8-10-19)26(36)31-22(15-16-24(30)35)28(38)43-29(3,4)5/h6-14,18,22-23,25,33H,15-17H2,1-5H3,(H2,30,35)(H,31,36)(H,32,37)/t22-,23-,25-/m0/s1
InChIKeyVWMTVXOLOOHKKM-LSQMVHIFSA-N
XLogP1.72
TPSA216.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
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 (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482349
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
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
4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155886121
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 10101746

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate (CID 178167964) is tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate is CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?
The InChIKey is VWMTVXOLOOHKKM-LSQMVHIFSA-N. The full InChI is InChI=1S/C29H39N5O9S/c1-18(2)25(33-44(41,42)21-13-11-20(12-14-21)34(39)40)27(37)32-23(17-19-9-7-6-8-10-19)26(36)31-22(15-16-24(30)35)28(38)43-29(3,4)5/h6-14,18,22-23,25,33H,15-17H2,1-5H3,(H2,30,35)(H,31,36)(H,32,37)/t22-,23-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate?
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate has a molecular weight of 633.72 g/mol, XLogP of 1.72, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 178167964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).