N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide

C35H45ClN6O6 — CID 134261605

About N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide

N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide (PubChem CID 134261605) has the molecular formula C35H45ClN6O6 and a molecular weight of 681.23 g/mol. Its IUPAC name is N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide
• PubChem CID: 134261605
• Molecular Formula: C35H45ClN6O6
• Molecular Weight: 681.23 g/mol
• Exact Mass: 680.31
• IUPAC Name: N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide
• SMILES: COc1ccc2c(c1)NC(=O)N(C1CCN(C(=O)CN3C=C(c4cccc(OC)c4Cl)C(C)(C)N([C@@H](C)CNC(C)=O)C3=O)CC1)CC2
• InChI: InChI=1S/C35H45ClN6O6/c1-22(19-37-23(2)43)42-34(46)40(20-28(35(42,3)4)27-8-7-9-30(48-6)32(27)36)21-31(44)39-15-13-25(14-16-39)41-17-12-24-10-11-26(47-5)18-29(24)38-33(41)45/h7-11,18,20,22,25H,12-17,19,21H2,1-6H3,(H,37,43)(H,38,45)/t22-/m0/s1
• InChIKey: GEEIYQDMTLEEJV-QFIPXVFZSA-N
• XLogP: 4.82
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.23
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide?

The IUPAC name of N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide (CID 134261605) is N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide.

What is the SMILES notation for N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide?

The canonical SMILES for N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide is COc1ccc2c(c1)NC(=O)N(C1CCN(C(=O)CN3C=C(c4cccc(OC)c4Cl)C(C)(C)N([C@@H](C)CNC(C)=O)C3=O)CC1)CC2.

What is the InChIKey of N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide?

The InChIKey is GEEIYQDMTLEEJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H45ClN6O6/c1-22(19-37-23(2)43)42-34(46)40(20-28(35(42,3)4)27-8-7-9-30(48-6)32(27)36)21-31(44)39-15-13-25(14-16-39)41-17-12-24-10-11-26(47-5)18-29(24)38-33(41)45/h7-11,18,20,22,25H,12-17,19,21H2,1-6H3,(H,37,43)(H,38,45)/t22-/m0/s1.

What are the key properties of N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide?

N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide has a molecular weight of 681.23 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(8-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethyl-2-oxopyrimidin-1-yl]propyl]acetamide is sourced from PubChem (CID 134261605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).