(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide

C26H42N4O4 — CID 138719006

IUPAC(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CC(CC(C)(C)NC(=O)[C@H]2CCCN(C(=O)C=C)C2)C[C@@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C26H42N4O4/c1-8-21(31)29-12-10-11-19(16-29)23(33)28-26(6,7)14-18-13-20(24(34)27-25(3,4)5)17-30(15-18)22(32)9-2/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,27,34)(H,28,33)/t18?,19-,20+/m0/s1
InChIKeyZPMVLIKRAJRGKJ-NRRUETGQSA-N
MW474.65 g/mol
LogP2.26
Rot. Bonds7

About (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide

(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 138719006) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID138719006
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CC(CC(C)(C)NC(=O)[C@H]2CCCN(C(=O)C=C)C2)C[C@@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C26H42N4O4/c1-8-21(31)29-12-10-11-19(16-29)23(33)28-26(6,7)14-18-13-20(24(34)27-25(3,4)5)17-30(15-18)22(32)9-2/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,27,34)(H,28,33)/t18?,19-,20+/m0/s1
InChIKeyZPMVLIKRAJRGKJ-NRRUETGQSA-N
XLogP2.26
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-(cyclopropanecarbonyl)-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 43500690
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
CID 146367286
(3R)-N-[2-[5-(difluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166428273
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
3-N-(1-amino-2-methylpropan-2-yl)-1-N-cyclopentylpiperidine-1,3-dicarboxamide
CID 119521732
N-tert-butylcyclooctanecarboxamide
CID 65022804
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
CID 136572472

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 138719006) is (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CC(CC(C)(C)NC(=O)[C@H]2CCCN(C(=O)C=C)C2)C[C@@H](C(=O)NC(C)(C)C)C1.
What is the InChIKey of (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is ZPMVLIKRAJRGKJ-NRRUETGQSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-8-21(31)29-12-10-11-19(16-29)23(33)28-26(6,7)14-18-13-20(24(34)27-25(3,4)5)17-30(15-18)22(32)9-2/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,27,34)(H,28,33)/t18?,19-,20+/m0/s1.
What are the key properties of (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide?
(3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-5-[2-methyl-2-[[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]amino]propyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 138719006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).