(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

C23H31N3O4S — CID 11464980

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIInChI=1S/C23H31N3O4S/c1-14(2)11-19(31)20(27)26-23(9-5-6-10-23)22(30)25-18(21(28)29)12-15-13-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,18-19,24,31H,5-6,9-12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyYFAHICISBQLBQH-OALUTQOASA-N
MW445.59 g/mol
LogP3.05
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 11464980) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID11464980
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIInChI=1S/C23H31N3O4S/c1-14(2)11-19(31)20(27)26-23(9-5-6-10-23)22(30)25-18(21(28)29)12-15-13-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,18-19,24,31H,5-6,9-12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyYFAHICISBQLBQH-OALUTQOASA-N
XLogP3.05
TPSA111.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (CID 11464980) is (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is YFAHICISBQLBQH-OALUTQOASA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-14(2)11-19(31)20(27)26-23(9-5-6-10-23)22(30)25-18(21(28)29)12-15-13-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,18-19,24,31H,5-6,9-12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 445.59 g/mol, XLogP of 3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 11464980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).