[2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H45ClN4O6 — CID 156884114

About [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 156884114) has the molecular formula C30H45ClN4O6 and a molecular weight of 593.17 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 156884114
• Molecular Formula: C30H45ClN4O6
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.30
• IUPAC Name: [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(=O)N1CCC2(CC1)CC(CC(CO)NC(=O)[C@H](CC(C)C)NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N2
• InChI: InChI=1S/C30H45ClN4O6/c1-19(2)13-25(33-28(40)41-18-29(4,5)22-7-6-8-23(31)15-22)27(39)32-24(17-36)14-21-16-30(34-26(21)38)9-11-35(12-10-30)20(3)37/h6-8,15,19,21,24-25,36H,9-14,16-18H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)/t21?,24?,25-/m0/s1
• InChIKey: XBNSURPQTDKKKF-MTQWGCILSA-N
• XLogP: 3.14
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 156884114) is [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(=O)N1CCC2(CC1)CC(CC(CO)NC(=O)[C@H](CC(C)C)NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N2.

What is the InChIKey of [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XBNSURPQTDKKKF-MTQWGCILSA-N. The full InChI is InChI=1S/C30H45ClN4O6/c1-19(2)13-25(33-28(40)41-18-29(4,5)22-7-6-8-23(31)15-22)27(39)32-24(17-36)14-21-16-30(34-26(21)38)9-11-35(12-10-30)20(3)37/h6-8,15,19,21,24-25,36H,9-14,16-18H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)/t21?,24?,25-/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 593.17 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2-methylpropyl] N-[(2S)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156884114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).