N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

C42H44Cl2N8O12 — CID 162533735

IUPACN'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
SMILESCC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C42H44Cl2N8O12/c1-23(53)37(41(59)47-33(19-25-9-5-3-6-10-25)39(57)45-31-15-13-27(51(61)62)21-29(31)43)49-35(55)17-18-36(56)50-38(24(2)54)42(60)48-34(20-26-11-7-4-8-12-26)40(58)46-32-16-14-28(52(63)64)22-30(32)44/h3-16,21-24,33-34,37-38,53-54H,17-20H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t23?,24?,33-,34?,37?,38?/m0/s1
InChIKeyCFZQCXSCHRHMDL-ZGEVAGQFSA-N
MW923.76 g/mol
LogP3.35
Rot. Bonds21

About N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (PubChem CID 162533735) has the molecular formula C42H44Cl2N8O12 and a molecular weight of 923.76 g/mol. Its IUPAC name is N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
PubChem CID162533735
Molecular FormulaC42H44Cl2N8O12
Molecular Weight923.76 g/mol
Exact Mass922.25
IUPAC NameN'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
SMILESCC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C42H44Cl2N8O12/c1-23(53)37(41(59)47-33(19-25-9-5-3-6-10-25)39(57)45-31-15-13-27(51(61)62)21-29(31)43)49-35(55)17-18-36(56)50-38(24(2)54)42(60)48-34(20-26-11-7-4-8-12-26)40(58)46-32-16-14-28(52(63)64)22-30(32)44/h3-16,21-24,33-34,37-38,53-54H,17-20H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t23?,24?,33-,34?,37?,38?/m0/s1
InChIKeyCFZQCXSCHRHMDL-ZGEVAGQFSA-N
XLogP3.35
TPSA301.34 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.76
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide with MolForge

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Related Compounds

N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 85426836
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium
CID 7798280
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11354963

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?
The IUPAC name of N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (CID 162533735) is N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.
What is the SMILES notation for N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?
The canonical SMILES for N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is CC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?
The InChIKey is CFZQCXSCHRHMDL-ZGEVAGQFSA-N. The full InChI is InChI=1S/C42H44Cl2N8O12/c1-23(53)37(41(59)47-33(19-25-9-5-3-6-10-25)39(57)45-31-15-13-27(51(61)62)21-29(31)43)49-35(55)17-18-36(56)50-38(24(2)54)42(60)48-34(20-26-11-7-4-8-12-26)40(58)46-32-16-14-28(52(63)64)22-30(32)44/h3-16,21-24,33-34,37-38,53-54H,17-20H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t23?,24?,33-,34?,37?,38?/m0/s1.
What are the key properties of N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?
N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide has a molecular weight of 923.76 g/mol, XLogP of 3.35, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 162533735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).