2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate

C33H48N4O4 — CID 58715395

About 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate

2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate (PubChem CID 58715395) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate
• PubChem CID: 58715395
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(ccn3C(=O)OCC(C)C)c1)CC2
• InChI: InChI=1S/C33H48N4O4/c1-4-5-16-37-30(38)28(21-25-9-7-6-8-10-25)34-31(39)33(37)14-18-35(19-15-33)22-26-11-12-29-27(20-26)13-17-36(29)32(40)41-23-24(2)3/h11-13,17,20,24-25,28H,4-10,14-16,18-19,21-23H2,1-3H3,(H,34,39)/t28-/m0/s1
• InChIKey: HGHMMAUHDWBXEL-NDEPHWFRSA-N
• XLogP: 5.71
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate?

The IUPAC name of 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate (CID 58715395) is 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate?

The canonical SMILES for 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(ccn3C(=O)OCC(C)C)c1)CC2.

What is the InChIKey of 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate?

The InChIKey is HGHMMAUHDWBXEL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-4-5-16-37-30(38)28(21-25-9-7-6-8-10-25)34-31(39)33(37)14-18-35(19-15-33)22-26-11-12-29-27(20-26)13-17-36(29)32(40)41-23-24(2)3/h11-13,17,20,24-25,28H,4-10,14-16,18-19,21-23H2,1-3H3,(H,34,39)/t28-/m0/s1.

What are the key properties of 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate?

2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58715395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).