1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H34N2O4S — CID 56671688

IUPAC1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C20H34N2O4S/c1-5-12(4)16(21-18(23)17(27)11(2)3)19(24)22-14-9-7-6-8-13(14)10-15(22)20(25)26/h11-17,27H,5-10H2,1-4H3,(H,21,23)(H,25,26)/t12-,13?,14?,15?,16-,17-/m0/s1
InChIKeyDYLYXTDDXPNHHM-OZSYNXCXSA-N
MW398.57 g/mol
LogP2.72
Rot. Bonds7

About 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 56671688) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID56671688
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C20H34N2O4S/c1-5-12(4)16(21-18(23)17(27)11(2)3)19(24)22-14-9-7-6-8-13(14)10-15(22)20(25)26/h11-17,27H,5-10H2,1-4H3,(H,21,23)(H,25,26)/t12-,13?,14?,15?,16-,17-/m0/s1
InChIKeyDYLYXTDDXPNHHM-OZSYNXCXSA-N
XLogP2.72
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.72
H-Bond Donors ≤ 53
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 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 56671688) is 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DYLYXTDDXPNHHM-OZSYNXCXSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-5-12(4)16(21-18(23)17(27)11(2)3)19(24)22-14-9-7-6-8-13(14)10-15(22)20(25)26/h11-17,27H,5-10H2,1-4H3,(H,21,23)(H,25,26)/t12-,13?,14?,15?,16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 398.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 56671688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).