(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid

C26H23N7O13 — CID 70789020

IUPAC(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1
InChIKeyYYSIIHNUKRSEDJ-PMACEKPBSA-N
MW641.51 g/mol
LogP2.97
Rot. Bonds16

About (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 70789020) has the molecular formula C26H23N7O13 and a molecular weight of 641.51 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
PubChem CID70789020
Molecular FormulaC26H23N7O13
Molecular Weight641.51 g/mol
Exact Mass641.14
IUPAC Name(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1
InChIKeyYYSIIHNUKRSEDJ-PMACEKPBSA-N
XLogP2.97
TPSA303.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.51
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
CID 139247079
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 165150338
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
CID 71908166
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
CID 151470981
(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
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18220100

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid (CID 70789020) is (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YYSIIHNUKRSEDJ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 641.51 g/mol, XLogP of 2.97, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).