5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C50H48Cl4N6O12 — CID 166611771

IUPAC5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(C)C
InChIInChI=1S/C50H48Cl4N6O12/c1-25(2)43(57-47(63)39-17-15-37(71-39)41-31(51)21-29(59(67)68)22-32(41)52)49(65)55-35(19-27-11-7-5-8-12-27)45(61)46(62)36(20-28-13-9-6-10-14-28)56-50(66)44(26(3)4)58-48(64)40-18-16-38(72-40)42-33(53)23-30(60(69)70)24-34(42)54/h5-18,21-26,35-36,43-46,61-62H,19-20H2,1-4H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t35-,36-,43-,44-,45+,46+/m0/s1
InChIKeyJBMSPPUWTFDRJT-XUKKBWJASA-N
MW1066.78 g/mol
LogP9.02
Rot. Bonds21

About 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 166611771) has the molecular formula C50H48Cl4N6O12 and a molecular weight of 1066.78 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID166611771
Molecular FormulaC50H48Cl4N6O12
Molecular Weight1066.78 g/mol
Exact Mass1064.21
IUPAC Name5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(C)C
InChIInChI=1S/C50H48Cl4N6O12/c1-25(2)43(57-47(63)39-17-15-37(71-39)41-31(51)21-29(59(67)68)22-32(41)52)49(65)55-35(19-27-11-7-5-8-12-27)45(61)46(62)36(20-28-13-9-6-10-14-28)56-50(66)44(26(3)4)58-48(64)40-18-16-38(72-40)42-33(53)23-30(60(69)70)24-34(42)54/h5-18,21-26,35-36,43-46,61-62H,19-20H2,1-4H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t35-,36-,43-,44-,45+,46+/m0/s1
InChIKeyJBMSPPUWTFDRJT-XUKKBWJASA-N
XLogP9.02
TPSA269.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.78
LogP ≤ 59.02
H-Bond Donors ≤ 56
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 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
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
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 55778451
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119368356
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
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
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
5-(2,6-dichlorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 17015033
5-(2-chloro-4-nitrophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]furan-2-carboxamide
CID 9089410

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 166611771) is 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1)C(C)C.
What is the InChIKey of 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is JBMSPPUWTFDRJT-XUKKBWJASA-N. The full InChI is InChI=1S/C50H48Cl4N6O12/c1-25(2)43(57-47(63)39-17-15-37(71-39)41-31(51)21-29(59(67)68)22-32(41)52)49(65)55-35(19-27-11-7-5-8-12-27)45(61)46(62)36(20-28-13-9-6-10-14-28)56-50(66)44(26(3)4)58-48(64)40-18-16-38(72-40)42-33(53)23-30(60(69)70)24-34(42)54/h5-18,21-26,35-36,43-46,61-62H,19-20H2,1-4H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t35-,36-,43-,44-,45+,46+/m0/s1.
What are the key properties of 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 1066.78 g/mol, XLogP of 9.02, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 166611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).