butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C43H64N6O7 — CID 143429830

About butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143429830) has the molecular formula C43H64N6O7 and a molecular weight of 777.02 g/mol. Its IUPAC name is butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143429830
• Molecular Formula: C43H64N6O7
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.48
• IUPAC Name: butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCC.CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C39H54N6O7.C4H10/c1-4-51-35(46)26-41-14-10-31(11-15-41)42-19-21-43(22-20-42)37(48)34(25-29-23-27(2)36(47)28(3)24-29)52-39(50)44-16-12-32(13-17-44)45-18-9-30-7-5-6-8-33(30)40-38(45)49;1-3-4-2/h5-8,23-24,31-32,34,47H,4,9-22,25-26H2,1-3H3,(H,40,49);3-4H2,1-2H3/t34-;/m1./s1
• InChIKey: WLYMEYUAFNZHSP-MDYNBEAQSA-N
• XLogP: 5.59
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143429830) is butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-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 butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCC.CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is WLYMEYUAFNZHSP-MDYNBEAQSA-N. The full InChI is InChI=1S/C39H54N6O7.C4H10/c1-4-51-35(46)26-41-14-10-31(11-15-41)42-19-21-43(22-20-42)37(48)34(25-29-23-27(2)36(47)28(3)24-29)52-39(50)44-16-12-32(13-17-44)45-18-9-30-7-5-6-8-33(30)40-38(45)49;1-3-4-2/h5-8,23-24,31-32,34,47H,4,9-22,25-26H2,1-3H3,(H,40,49);3-4H2,1-2H3/t34-;/m1./s1.

What are the key properties of butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 777.02 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143429830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).