[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium

C37H45N3O6P+ — CID 173257636

IUPAC[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium
SMILESCc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CO[PH+](c3ccccc3)c3ccccc3)c(CC(C)C)c12
InChIInChI=1S/C37H44N3O6P/c1-23(2)19-28-34-25(5)13-12-18-29(34)38-35(28)37(45)40-31(20-24(3)4)36(44)39-30(21-33(42)43)32(41)22-46-47(26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-18,23-24,30-31,38H,19-22H2,1-5H3,(H,39,44)(H,40,45)(H,42,43)/p+1/t30?,31-/m0/s1
InChIKeyGJIABVVMJLYOJL-FLDQDSGZSA-O
MW658.76 g/mol
LogP5.14
Rot. Bonds16

About [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium

[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium (PubChem CID 173257636) has the molecular formula C37H45N3O6P+ and a molecular weight of 658.76 g/mol. Its IUPAC name is [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium.

Molecular Properties

Compound Name[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium
PubChem CID173257636
Molecular FormulaC37H45N3O6P+
Molecular Weight658.76 g/mol
Exact Mass658.30
IUPAC Name[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium
SMILESCc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CO[PH+](c3ccccc3)c3ccccc3)c(CC(C)C)c12
InChIInChI=1S/C37H44N3O6P/c1-23(2)19-28-34-25(5)13-12-18-29(34)38-35(28)37(45)40-31(20-24(3)4)36(44)39-30(21-33(42)43)32(41)22-46-47(26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-18,23-24,30-31,38H,19-22H2,1-5H3,(H,39,44)(H,40,45)(H,42,43)/p+1/t30?,31-/m0/s1
InChIKeyGJIABVVMJLYOJL-FLDQDSGZSA-O
XLogP5.14
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium?
The IUPAC name of [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium (CID 173257636) is [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium.
What is the SMILES notation for [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium?
The canonical SMILES for [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium is Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CO[PH+](c3ccccc3)c3ccccc3)c(CC(C)C)c12.
What is the InChIKey of [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium?
The InChIKey is GJIABVVMJLYOJL-FLDQDSGZSA-O. The full InChI is InChI=1S/C37H44N3O6P/c1-23(2)19-28-34-25(5)13-12-18-29(34)38-35(28)37(45)40-31(20-24(3)4)36(44)39-30(21-33(42)43)32(41)22-46-47(26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-18,23-24,30-31,38H,19-22H2,1-5H3,(H,39,44)(H,40,45)(H,42,43)/p+1/t30?,31-/m0/s1.
What are the key properties of [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium?
[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium has a molecular weight of 658.76 g/mol, XLogP of 5.14, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium is sourced from PubChem (CID 173257636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).