butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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

C45H68N6O7 — CID 143429787

About butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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 143429787) has the molecular formula C45H68N6O7 and a molecular weight of 805.07 g/mol. Its IUPAC name is butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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: 143429787
• Molecular Formula: C45H68N6O7
• Molecular Weight: 805.07 g/mol
• Exact Mass: 804.51
• IUPAC Name: butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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)CCCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C41H58N6O7.C4H10/c1-4-53-37(48)10-7-16-43-17-12-33(13-18-43)44-22-24-45(25-23-44)39(50)36(28-31-26-29(2)38(49)30(3)27-31)54-41(52)46-19-14-34(15-20-46)47-21-11-32-8-5-6-9-35(32)42-40(47)51;1-3-4-2/h5-6,8-9,26-27,33-34,36,49H,4,7,10-25,28H2,1-3H3,(H,42,51);3-4H2,1-2H3/t36-;/m1./s1
• InChIKey: BLBDYZSRDYWMBK-SKRAEFHRSA-N
• XLogP: 6.37
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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 143429787) is butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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)CCCN1CCC(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-(4-ethoxy-4-oxobutyl)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 BLBDYZSRDYWMBK-SKRAEFHRSA-N. The full InChI is InChI=1S/C41H58N6O7.C4H10/c1-4-53-37(48)10-7-16-43-17-12-33(13-18-43)44-22-24-45(25-23-44)39(50)36(28-31-26-29(2)38(49)30(3)27-31)54-41(52)46-19-14-34(15-20-46)47-21-11-32-8-5-6-9-35(32)42-40(47)51;1-3-4-2/h5-6,8-9,26-27,33-34,36,49H,4,7,10-25,28H2,1-3H3,(H,42,51);3-4H2,1-2H3/t36-;/m1./s1.

What are the key properties of butane;[(2R)-1-[4-[1-(4-ethoxy-4-oxobutyl)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-(4-ethoxy-4-oxobutyl)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 805.07 g/mol, XLogP of 6.37, 12 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-(4-ethoxy-4-oxobutyl)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 143429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).