benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate

C40H42N6O7 — CID 70293118

IUPACbenzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)OC(c3ccccc3)c3ccccc3)c3cccnc3)C(=O)C2=O)cc1
InChIInChI=1S/C40H42N6O7/c1-40(2,3)53-39(51)44-35(41)29-16-18-30(19-17-29)36(48)43-21-22-45-23-24-46(38(50)37(45)49)32(31-15-10-20-42-26-31)25-33(47)52-34(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-20,26,32,34H,21-25H2,1-3H3,(H,43,48)(H2,41,44,51)
InChIKeyNNCXRZWUXHUMNR-UHFFFAOYSA-N
MW718.81 g/mol
LogP4.59
Rot. Bonds12

About benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate

benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate (PubChem CID 70293118) has the molecular formula C40H42N6O7 and a molecular weight of 718.81 g/mol. Its IUPAC name is benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namebenzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
PubChem CID70293118
Molecular FormulaC40H42N6O7
Molecular Weight718.81 g/mol
Exact Mass718.31
IUPAC Namebenzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)OC(c3ccccc3)c3ccccc3)c3cccnc3)C(=O)C2=O)cc1
InChIInChI=1S/C40H42N6O7/c1-40(2,3)53-39(51)44-35(41)29-16-18-30(19-17-29)36(48)43-21-22-45-23-24-46(38(50)37(45)49)32(31-15-10-20-42-26-31)25-33(47)52-34(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-20,26,32,34H,21-25H2,1-3H3,(H,43,48)(H2,41,44,51)
InChIKeyNNCXRZWUXHUMNR-UHFFFAOYSA-N
XLogP4.59
TPSA173.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The IUPAC name of benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate (CID 70293118) is benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate is CC(C)(C)OC(=O)N=C(N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)OC(c3ccccc3)c3ccccc3)c3cccnc3)C(=O)C2=O)cc1.
What is the InChIKey of benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The InChIKey is NNCXRZWUXHUMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O7/c1-40(2,3)53-39(51)44-35(41)29-16-18-30(19-17-29)36(48)43-21-22-45-23-24-46(38(50)37(45)49)32(31-15-10-20-42-26-31)25-33(47)52-34(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-20,26,32,34H,21-25H2,1-3H3,(H,43,48)(H2,41,44,51).
What are the key properties of benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate has a molecular weight of 718.81 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-[4-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 70293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).