2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate

C38H60N6O8 — CID 142110117

About 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate (PubChem CID 142110117) has the molecular formula C38H60N6O8 and a molecular weight of 728.93 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 142110117
• Molecular Formula: C38H60N6O8
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.45
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
• SMILES: CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(O)NC
• InChI: InChI=1S/C38H60N6O8/c1-6-8-19-29(34(47)39-5)41-31(45)21-40-36(49)33(46)28(14-7-2)42-35(48)30-20-26-17-12-13-18-27(26)22-44(30)37(50)32(25-15-10-9-11-16-25)43-38(51)52-23-24(3)4/h12-13,17-18,24-25,28-30,32,34,39,47H,6-11,14-16,19-23H2,1-5H3,(H,40,49)(H,41,45)(H,42,48)(H,43,51)/t28?,29?,30-,32?,34?/m0/s1
• InChIKey: GQHDJEPSYOYRRR-PCOUJIQOSA-N
• XLogP: 2.45
• TPSA: 195.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate (CID 142110117) is 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(O)NC.

What is the InChIKey of 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate?

The InChIKey is GQHDJEPSYOYRRR-PCOUJIQOSA-N. The full InChI is InChI=1S/C38H60N6O8/c1-6-8-19-29(34(47)39-5)41-31(45)21-40-36(49)33(46)28(14-7-2)42-35(48)30-20-26-17-12-13-18-27(26)22-44(30)37(50)32(25-15-10-9-11-16-25)43-38(51)52-23-24(3)4/h12-13,17-18,24-25,28-30,32,34,39,47H,6-11,14-16,19-23H2,1-5H3,(H,40,49)(H,41,45)(H,42,48)(H,43,51)/t28?,29?,30-,32?,34?/m0/s1.

What are the key properties of 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate has a molecular weight of 728.93 g/mol, XLogP of 2.45, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[1-hydroxy-1-(methylamino)hexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 142110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).