5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid

C29H35Cl2N3O4 — CID 91166332

IUPAC5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid
SMILESCCOc1cc(C(=O)NC2C[C@@H](C)N(CCCCC(=O)O)[C@@H](C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H35Cl2N3O4/c1-4-38-27-15-19(8-9-22(27)26-14-20-13-23(30)24(31)16-25(20)33-26)29(37)32-21-11-17(2)34(18(3)12-21)10-6-5-7-28(35)36/h8-9,13-18,21,33H,4-7,10-12H2,1-3H3,(H,32,37)(H,35,36)/t17-,18+,21?
InChIKeyHOQJZDXVOJDDOA-HTZLVSCSSA-N
MW560.52 g/mol
LogP6.77
Rot. Bonds10

About 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid

5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid (PubChem CID 91166332) has the molecular formula C29H35Cl2N3O4 and a molecular weight of 560.52 g/mol. Its IUPAC name is 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid
PubChem CID91166332
Molecular FormulaC29H35Cl2N3O4
Molecular Weight560.52 g/mol
Exact Mass559.20
IUPAC Name5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid
SMILESCCOc1cc(C(=O)NC2C[C@@H](C)N(CCCCC(=O)O)[C@@H](C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H35Cl2N3O4/c1-4-38-27-15-19(8-9-22(27)26-14-20-13-23(30)24(31)16-25(20)33-26)29(37)32-21-11-17(2)34(18(3)12-21)10-6-5-7-28(35)36/h8-9,13-18,21,33H,4-7,10-12H2,1-3H3,(H,32,37)(H,35,36)/t17-,18+,21?
InChIKeyHOQJZDXVOJDDOA-HTZLVSCSSA-N
XLogP6.77
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid?
The IUPAC name of 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid (CID 91166332) is 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid is CCOc1cc(C(=O)NC2C[C@@H](C)N(CCCCC(=O)O)[C@@H](C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid?
The InChIKey is HOQJZDXVOJDDOA-HTZLVSCSSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4/c1-4-38-27-15-19(8-9-22(27)26-14-20-13-23(30)24(31)16-25(20)33-26)29(37)32-21-11-17(2)34(18(3)12-21)10-6-5-7-28(35)36/h8-9,13-18,21,33H,4-7,10-12H2,1-3H3,(H,32,37)(H,35,36)/t17-,18+,21?.
What are the key properties of 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid?
5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid has a molecular weight of 560.52 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid is sourced from PubChem (CID 91166332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).