(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid

About (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid

(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid (PubChem CID 91178765) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name	(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
PubChem CID	91178765
Molecular Formula	C24H43N3O4
Molecular Weight	437.63 g/mol
Exact Mass	437.33
IUPAC Name	(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
SMILES	CCC(C)C(NC(=O)[C@H]1CCCCN1C(C)C)C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C
InChI	InChI=1S/C24H43N3O4/c1-9-17(6)21(25-22(28)19-12-10-11-13-27(19)16(4)5)23(29)26(8)20(15(2)3)14-18(7)24(30)31/h14-17,19-21H,9-13H2,1-8H3,(H,25,28)(H,30,31)/t17?,19-,20-,21?/m1/s1
InChIKey	UMBMYNBLNSKWJF-ODKCFSPTSA-N
XLogP	3.29
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid?

The IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid (CID 91178765) is (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid.

What is the SMILES notation for (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid?

The canonical SMILES for (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid is CCC(C)C(NC(=O)[C@H]1CCCCN1C(C)C)C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C.

What is the InChIKey of (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid?

The InChIKey is UMBMYNBLNSKWJF-ODKCFSPTSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-9-17(6)21(25-22(28)19-12-10-11-13-27(19)16(4)5)23(29)26(8)20(15(2)3)14-18(7)24(30)31/h14-17,19-21H,9-13H2,1-8H3,(H,25,28)(H,30,31)/t17?,19-,20-,21?/m1/s1.

What are the key properties of (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid?

(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid has a molecular weight of 437.63 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 91178765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).