[(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H53N7O8 — CID 16734819

About [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 16734819) has the molecular formula C40H53N7O8 and a molecular weight of 759.91 g/mol. Its IUPAC name is [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 16734819
• Molecular Formula: C40H53N7O8
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.40
• IUPAC Name: [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@H]3C(=O)OCCN(C)C)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C40H53N7O8/c1-26-23-27(24-33-35(26)42-39(51)54-33)25-34(36(48)44-16-11-29(12-17-44)46-15-6-9-32(46)37(49)53-22-21-43(2)3)55-40(52)45-18-13-30(14-19-45)47-20-10-28-7-4-5-8-31(28)41-38(47)50/h4-5,7-8,23-24,29-30,32,34H,6,9-22,25H2,1-3H3,(H,41,50)(H,42,51)/t32-,34+/m0/s1
• InChIKey: CXEZWIMHINNOAA-UZNNEEJFSA-N
• XLogP: 3.59
• TPSA: 160.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 16734819) is [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@H]3C(=O)OCCN(C)C)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is CXEZWIMHINNOAA-UZNNEEJFSA-N. The full InChI is InChI=1S/C40H53N7O8/c1-26-23-27(24-33-35(26)42-39(51)54-33)25-34(36(48)44-16-11-29(12-17-44)46-15-6-9-32(46)37(49)53-22-21-43(2)3)55-40(52)45-18-13-30(14-19-45)47-20-10-28-7-4-5-8-31(28)41-38(47)50/h4-5,7-8,23-24,29-30,32,34H,6,9-22,25H2,1-3H3,(H,41,50)(H,42,51)/t32-,34+/m0/s1.

What are the key properties of [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 759.91 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[(2S)-2-[2-(dimethylamino)ethoxycarbonyl]pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 16734819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).