2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate

C33H38Cl2N6O6 — CID 134261762

About 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate

2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate (PubChem CID 134261762) has the molecular formula C33H38Cl2N6O6 and a molecular weight of 685.61 g/mol. Its IUPAC name is 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate
• PubChem CID: 134261762
• Molecular Formula: C33H38Cl2N6O6
• Molecular Weight: 685.61 g/mol
• Exact Mass: 684.22
• IUPAC Name: 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCCn1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C33H38Cl2N6O6/c1-33(2,3)37-31(45)47-18-17-41-29(43)24(23-8-6-9-25(34)28(23)35)19-39(32(41)46)20-27(42)38-14-12-22(13-15-38)40-16-11-21-7-4-5-10-26(21)36-30(40)44/h4-10,19,22H,11-18,20H2,1-3H3,(H,36,44)(H,37,45)
• InChIKey: ORFIWUAYIHZMJQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate?

The IUPAC name of 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate (CID 134261762) is 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate.

What is the SMILES notation for 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate?

The canonical SMILES for 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCn1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate?

The InChIKey is ORFIWUAYIHZMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N6O6/c1-33(2,3)37-31(45)47-18-17-41-29(43)24(23-8-6-9-25(34)28(23)35)19-39(32(41)46)20-27(42)38-14-12-22(13-15-38)40-16-11-21-7-4-5-10-26(21)36-30(40)44/h4-10,19,22H,11-18,20H2,1-3H3,(H,36,44)(H,37,45).

What are the key properties of 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate?

2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate has a molecular weight of 685.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 134261762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).