(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90899725) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	90899725
Molecular Formula	C26H45N3O4
Molecular Weight	463.66 g/mol
Exact Mass	463.34
IUPAC Name	(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C1CCCC1)C(C)(C)C)C(=O)O
InChI	InChI=1S/C26H45N3O4/c1-17(2)21(16-18(3)25(32)33)28(7)24(31)22(26(4,5)6)27-23(30)20-14-10-11-15-29(20)19-12-8-9-13-19/h16-17,19-22H,8-15H2,1-7H3,(H,27,30)(H,32,33)/t20?,21-,22-/m1/s1
InChIKey	SAUUIVJGJHWXNY-HRUVVLKGSA-N
XLogP	3.83
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	3.83
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)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90899725) is (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is SAUUIVJGJHWXNY-HRUVVLKGSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-17(2)21(16-18(3)25(32)33)28(7)24(31)22(26(4,5)6)27-23(30)20-14-10-11-15-29(20)19-12-8-9-13-19/h16-17,19-22H,8-15H2,1-7H3,(H,27,30)(H,32,33)/t20?,21-,22-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 463.66 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90899725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).