(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide

C25H46N4O3 — CID 143023918

IUPAC(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide
SMILESC=C(NC(C(=O)N(C)CC/C=C(\C)C(=O)NCCCO)C(C)C)C1CCCCN1C(C)C
InChIInChI=1S/C25H46N4O3/c1-18(2)23(27-21(6)22-13-8-9-16-29(22)19(3)4)25(32)28(7)15-10-12-20(5)24(31)26-14-11-17-30/h12,18-19,22-23,27,30H,6,8-11,13-17H2,1-5,7H3,(H,26,31)/b20-12+
InChIKeyBXMIDVDWRUXSSQ-UDWIEESQSA-N
MW450.67 g/mol
LogP2.67
Rot. Bonds13

About (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide

(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide (PubChem CID 143023918) has the molecular formula C25H46N4O3 and a molecular weight of 450.67 g/mol. Its IUPAC name is (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide
PubChem CID143023918
Molecular FormulaC25H46N4O3
Molecular Weight450.67 g/mol
Exact Mass450.36
IUPAC Name(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide
SMILESC=C(NC(C(=O)N(C)CC/C=C(\C)C(=O)NCCCO)C(C)C)C1CCCCN1C(C)C
InChIInChI=1S/C25H46N4O3/c1-18(2)23(27-21(6)22-13-8-9-16-29(22)19(3)4)25(32)28(7)15-10-12-20(5)24(31)26-14-11-17-30/h12,18-19,22-23,27,30H,6,8-11,13-17H2,1-5,7H3,(H,26,31)/b20-12+
InChIKeyBXMIDVDWRUXSSQ-UDWIEESQSA-N
XLogP2.67
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[1-[[(E,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142814110
N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane
CID 143023440
N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
N-[(Z)-2-ethenoxybut-2-enyl]-2-methylprop-2-enamide;N-[1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane
CID 143023538
ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
CID 143023882
(2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 123283013
(2R)-N-[(2S)-1-[[(E,3S)-6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234437
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650564
(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 91598218
N-[1-[[(3E)-5-(cyclopropylamino)-4-methylhexa-3,5-dien-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 143024107
(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234244

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide?
The IUPAC name of (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide (CID 143023918) is (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide is C=C(NC(C(=O)N(C)CC/C=C(\C)C(=O)NCCCO)C(C)C)C1CCCCN1C(C)C.
What is the InChIKey of (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide?
The InChIKey is BXMIDVDWRUXSSQ-UDWIEESQSA-N. The full InChI is InChI=1S/C25H46N4O3/c1-18(2)23(27-21(6)22-13-8-9-16-29(22)19(3)4)25(32)28(7)15-10-12-20(5)24(31)26-14-11-17-30/h12,18-19,22-23,27,30H,6,8-11,13-17H2,1-5,7H3,(H,26,31)/b20-12+.
What are the key properties of (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide?
(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide has a molecular weight of 450.67 g/mol, XLogP of 2.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide is sourced from PubChem (CID 143023918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).