(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide

C33H49N5O6 — CID 88971164

IUPAC(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)NC(C=O)C(C)C
InChIInChI=1S/C33H49N5O6/c1-5-24(40)13-7-6-8-16-27(35-31(41)26-15-11-12-18-34-26)32(42)36-28(33(43)37-29(21-39)22(2)3)19-23-20-38(44-4)30-17-10-9-14-25(23)30/h9-10,14,17,20-22,26-29,34H,5-8,11-13,15-16,18-19H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t26-,27+,28+,29?/m1/s1
InChIKeyLWVMMMQSMHCRPB-KTAILRFMSA-N
MW611.78 g/mol
LogP2.62
Rot. Bonds18

About (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide (PubChem CID 88971164) has the molecular formula C33H49N5O6 and a molecular weight of 611.78 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide
PubChem CID88971164
Molecular FormulaC33H49N5O6
Molecular Weight611.78 g/mol
Exact Mass611.37
IUPAC Name(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)NC(C=O)C(C)C
InChIInChI=1S/C33H49N5O6/c1-5-24(40)13-7-6-8-16-27(35-31(41)26-15-11-12-18-34-26)32(42)36-28(33(43)37-29(21-39)22(2)3)19-23-20-38(44-4)30-17-10-9-14-25(23)30/h9-10,14,17,20-22,26-29,34H,5-8,11-13,15-16,18-19H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t26-,27+,28+,29?/m1/s1
InChIKeyLWVMMMQSMHCRPB-KTAILRFMSA-N
XLogP2.62
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide (CID 88971164) is (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N[C@@H](Cc1cn(OC)c2ccccc12)C(=O)NC(C=O)C(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide?
The InChIKey is LWVMMMQSMHCRPB-KTAILRFMSA-N. The full InChI is InChI=1S/C33H49N5O6/c1-5-24(40)13-7-6-8-16-27(35-31(41)26-15-11-12-18-34-26)32(42)36-28(33(43)37-29(21-39)22(2)3)19-23-20-38(44-4)30-17-10-9-14-25(23)30/h9-10,14,17,20-22,26-29,34H,5-8,11-13,15-16,18-19H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t26-,27+,28+,29?/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide?
(2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide has a molecular weight of 611.78 g/mol, XLogP of 2.62, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(2S)-3-(1-methoxyindol-3-yl)-1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,8-dioxodecan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 88971164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).