5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C30H45N5O4 — CID 69069346

IUPAC5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)C2CNCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C2)C2CC2)c2ccccc21
InChIInChI=1S/C30H45N5O4/c1-20(2)14-27(32-21(3)36)29(37)33-24-15-22(16-31-17-24)30(38)35(25-10-11-25)19-23-18-34(12-7-13-39-4)28-9-6-5-8-26(23)28/h5-6,8-9,18,20,22,24-25,27,31H,7,10-17,19H2,1-4H3,(H,32,36)(H,33,37)/t22?,24?,27-/m0/s1
InChIKeyCPXJBWWJLVENNQ-FRSAAGAISA-N
MW539.72 g/mol
LogP2.81
Rot. Bonds13

About 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 69069346) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID69069346
Molecular FormulaC30H45N5O4
Molecular Weight539.72 g/mol
Exact Mass539.35
IUPAC Name5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)C2CNCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C2)C2CC2)c2ccccc21
InChIInChI=1S/C30H45N5O4/c1-20(2)14-27(32-21(3)36)29(37)33-24-15-22(16-31-17-24)30(38)35(25-10-11-25)19-23-18-34(12-7-13-39-4)28-9-6-5-8-26(23)28/h5-6,8-9,18,20,22,24-25,27,31H,7,10-17,19H2,1-4H3,(H,32,36)(H,33,37)/t22?,24?,27-/m0/s1
InChIKeyCPXJBWWJLVENNQ-FRSAAGAISA-N
XLogP2.81
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 69069346) is 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)C2CNCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C2)C2CC2)c2ccccc21.
What is the InChIKey of 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is CPXJBWWJLVENNQ-FRSAAGAISA-N. The full InChI is InChI=1S/C30H45N5O4/c1-20(2)14-27(32-21(3)36)29(37)33-24-15-22(16-31-17-24)30(38)35(25-10-11-25)19-23-18-34(12-7-13-39-4)28-9-6-5-8-26(23)28/h5-6,8-9,18,20,22,24-25,27,31H,7,10-17,19H2,1-4H3,(H,32,36)(H,33,37)/t22?,24?,27-/m0/s1.
What are the key properties of 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 539.72 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 69069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).