2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

C47H68N6O9 — CID 58786013

About 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 58786013) has the molecular formula C47H68N6O9 and a molecular weight of 861.09 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 58786013
• Molecular Formula: C47H68N6O9
• Molecular Weight: 861.09 g/mol
• Exact Mass: 860.50
• IUPAC Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)NC1CCCCC1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C47H68N6O9/c1-6-16-37(50-43(56)38(27-30(2)3)51-45(58)41(32-17-10-7-11-18-32)53-47(60)61-29-31(4)5)42(55)46(59)48-28-39(54)52-40(44(57)49-34-19-12-8-13-20-34)33-23-25-36(26-24-33)62-35-21-14-9-15-22-35/h9,14-15,21-26,30-32,34,37-38,40-41H,6-8,10-13,16-20,27-29H2,1-5H3,(H,48,59)(H,49,57)(H,50,56)(H,51,58)(H,52,54)(H,53,60)/t37?,38?,40?,41-/m0/s1
• InChIKey: HZMVJPHSJJXUNE-KIOKCSAESA-N
• XLogP: 5.92
• TPSA: 210.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.09
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 58786013) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is CCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)NC1CCCCC1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is HZMVJPHSJJXUNE-KIOKCSAESA-N. The full InChI is InChI=1S/C47H68N6O9/c1-6-16-37(50-43(56)38(27-30(2)3)51-45(58)41(32-17-10-7-11-18-32)53-47(60)61-29-31(4)5)42(55)46(59)48-28-39(54)52-40(44(57)49-34-19-12-8-13-20-34)33-23-25-36(26-24-33)62-35-21-14-9-15-22-35/h9,14-15,21-26,30-32,34,37-38,40-41H,6-8,10-13,16-20,27-29H2,1-5H3,(H,48,59)(H,49,57)(H,50,56)(H,51,58)(H,52,54)(H,53,60)/t37?,38?,40?,41-/m0/s1.

What are the key properties of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 861.09 g/mol, XLogP of 5.92, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 58786013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).