(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

About (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90901616) has the molecular formula C29H54N4O4 and a molecular weight of 522.78 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID	90901616
Molecular Formula	C29H54N4O4
Molecular Weight	522.78 g/mol
Exact Mass	522.41
IUPAC Name	(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILES	CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NCCCCCCO
InChI	InChI=1S/C29H54N4O4/c1-20(2)25(19-23(7)27(35)30-16-12-9-10-14-18-34)32(8)29(37)26(21(3)4)31-28(36)24-15-11-13-17-33(24)22(5)6/h19-22,24-26,34H,9-18H2,1-8H3,(H,30,35)(H,31,36)/t24-,25-,26+/m1/s1
InChIKey	NMQCPDVRTRRFAA-CYXNTTPDSA-N
XLogP	3.49
TPSA	101.98 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90901616) is (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NCCCCCCO.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is NMQCPDVRTRRFAA-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H54N4O4/c1-20(2)25(19-23(7)27(35)30-16-12-9-10-14-18-34)32(8)29(37)26(21(3)4)31-28(36)24-15-11-13-17-33(24)22(5)6/h19-22,24-26,34H,9-18H2,1-8H3,(H,30,35)(H,31,36)/t24-,25-,26+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 522.78 g/mol, XLogP of 3.49, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90901616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).