1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea

About 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea

1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea (PubChem CID 89045020) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea.

Molecular Properties

Compound Name	1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea
PubChem CID	89045020
Molecular Formula	C25H37N5O3
Molecular Weight	455.60 g/mol
Exact Mass	455.29
IUPAC Name	1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea
SMILES	C/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CC[C@H](O)C2)C(C)(C)C)CCN(C)C1)c1ccccc1
InChI	InChI=1S/C25H37N5O3/c1-25(2,3)22(23(32)30-14-11-18(31)15-30)28-24(33)27-20-12-13-29(5)16-19(20)21(26-4)17-9-7-6-8-10-17/h6-10,18,22,31H,11-16H2,1-5H3,(H2,27,28,33)/b26-21+/t18-,22+/m0/s1
InChIKey	FQTQJZSBBXMQSC-HJAHKFSWSA-N
XLogP	2.00
TPSA	97.27 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea?

The IUPAC name of 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea (CID 89045020) is 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea is C/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CC[C@H](O)C2)C(C)(C)C)CCN(C)C1)c1ccccc1.

What is the InChIKey of 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea?

The InChIKey is FQTQJZSBBXMQSC-HJAHKFSWSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-25(2,3)22(23(32)30-14-11-18(31)15-30)28-24(33)27-20-12-13-29(5)16-19(20)21(26-4)17-9-7-6-8-10-17/h6-10,18,22,31H,11-16H2,1-5H3,(H2,27,28,33)/b26-21+/t18-,22+/m0/s1.

What are the key properties of 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea?

1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea has a molecular weight of 455.60 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea is sourced from PubChem (CID 89045020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).