(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

C29H42N8O12 — CID 138605924

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCC(C)(CCOC(C)(C)Cc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H42N8O12/c1-28(2,32-20-9-8-19(36(45)46)15-23(20)37(47)48)12-14-49-29(3,4)16-18-17-35(34-33-18)13-6-5-7-21(25(40)41)30-27(44)31-22(26(42)43)10-11-24(38)39/h8-9,15,17,21-22,32H,5-7,10-14,16H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t21-,22-/m0/s1
InChIKeyYHWNQWPPENFMAF-VXKWHMMOSA-N
MW694.70 g/mol
LogP2.95
Rot. Bonds22

About (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138605924) has the molecular formula C29H42N8O12 and a molecular weight of 694.70 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
PubChem CID138605924
Molecular FormulaC29H42N8O12
Molecular Weight694.70 g/mol
Exact Mass694.29
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCC(C)(CCOC(C)(C)Cc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H42N8O12/c1-28(2,32-20-9-8-19(36(45)46)15-23(20)37(47)48)12-14-49-29(3,4)16-18-17-35(34-33-18)13-6-5-7-21(25(40)41)30-27(44)31-22(26(42)43)10-11-24(38)39/h8-9,15,17,21-22,32H,5-7,10-14,16H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t21-,22-/m0/s1
InChIKeyYHWNQWPPENFMAF-VXKWHMMOSA-N
XLogP2.95
TPSA291.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 138605924) is (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is CC(C)(CCOC(C)(C)Cc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YHWNQWPPENFMAF-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H42N8O12/c1-28(2,32-20-9-8-19(36(45)46)15-23(20)37(47)48)12-14-49-29(3,4)16-18-17-35(34-33-18)13-6-5-7-21(25(40)41)30-27(44)31-22(26(42)43)10-11-24(38)39/h8-9,15,17,21-22,32H,5-7,10-14,16H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)(H2,30,31,44)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 694.70 g/mol, XLogP of 2.95, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[4-[2-[3-(2,4-dinitroanilino)-3-methylbutoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138605924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).