(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid

C34H40N10O14 — CID 146170366

IUPAC(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](Nc1cc([N+](=O)[O-])c(N[C@@H](Cc2ccc(C[C@H](Nc3cc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)cc3[N+](=O)[O-])C(=O)O)cc2)C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C34H40N10O14/c1-15(2)29(31(35)45)39-21-13-25(41(51)52)19(11-27(21)43(55)56)37-23(33(47)48)9-17-5-7-18(8-6-17)10-24(34(49)50)38-20-12-28(44(57)58)22(14-26(20)42(53)54)40-30(16(3)4)32(36)46/h5-8,11-16,23-24,29-30,37-40H,9-10H2,1-4H3,(H2,35,45)(H2,36,46)(H,47,48)(H,49,50)/t23-,24-,29+,30+/m0/s1
InChIKeyFJQMXDBUXWXXOE-BAAZAXTHSA-N
MW812.75 g/mol
LogP3.38
Rot. Bonds22

About (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid

(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid (PubChem CID 146170366) has the molecular formula C34H40N10O14 and a molecular weight of 812.75 g/mol. Its IUPAC name is (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
PubChem CID146170366
Molecular FormulaC34H40N10O14
Molecular Weight812.75 g/mol
Exact Mass812.27
IUPAC Name(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](Nc1cc([N+](=O)[O-])c(N[C@@H](Cc2ccc(C[C@H](Nc3cc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)cc3[N+](=O)[O-])C(=O)O)cc2)C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C34H40N10O14/c1-15(2)29(31(35)45)39-21-13-25(41(51)52)19(11-27(21)43(55)56)37-23(33(47)48)9-17-5-7-18(8-6-17)10-24(34(49)50)38-20-12-28(44(57)58)22(14-26(20)42(53)54)40-30(16(3)4)32(36)46/h5-8,11-16,23-24,29-30,37-40H,9-10H2,1-4H3,(H2,35,45)(H2,36,46)(H,47,48)(H,49,50)/t23-,24-,29+,30+/m0/s1
InChIKeyFJQMXDBUXWXXOE-BAAZAXTHSA-N
XLogP3.38
TPSA381.46 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.75
LogP ≤ 53.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid
CID 7100576
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid (CID 146170366) is (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid is CC(C)[C@@H](Nc1cc([N+](=O)[O-])c(N[C@@H](Cc2ccc(C[C@H](Nc3cc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)cc3[N+](=O)[O-])C(=O)O)cc2)C(=O)O)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid?
The InChIKey is FJQMXDBUXWXXOE-BAAZAXTHSA-N. The full InChI is InChI=1S/C34H40N10O14/c1-15(2)29(31(35)45)39-21-13-25(41(51)52)19(11-27(21)43(55)56)37-23(33(47)48)9-17-5-7-18(8-6-17)10-24(34(49)50)38-20-12-28(44(57)58)22(14-26(20)42(53)54)40-30(16(3)4)32(36)46/h5-8,11-16,23-24,29-30,37-40H,9-10H2,1-4H3,(H2,35,45)(H2,36,46)(H,47,48)(H,49,50)/t23-,24-,29+,30+/m0/s1.
What are the key properties of (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid?
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid has a molecular weight of 812.75 g/mol, XLogP of 3.38, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid is sourced from PubChem (CID 146170366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).