tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C64H84IN9O11 — CID 176579489

About tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176579489) has the molecular formula C64H84IN9O11 and a molecular weight of 1282.33 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176579489
• Molecular Formula: C64H84IN9O11
• Molecular Weight: 1282.33 g/mol
• Exact Mass: 1281.53
• IUPAC Name: tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC1(CCNC(=O)C(NC(=O)c2cccc(C3CCCN(C(=O)CN(C(=O)OC(C)(C)C)C4CC4)C3)c2)C2CCCCC2)COC1)CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2I)CC1
• InChI: InChI=1S/C64H84IN9O11/c1-62(2,3)84-60(81)73(38-53(75)70-30-32-71(33-31-70)59(80)50-34-42(21-24-51(50)65)35-52-48-19-10-11-20-49(48)57(78)69-68-52)29-26-64(40-83-41-64)25-27-66-58(79)55(43-14-8-7-9-15-43)67-56(77)45-17-12-16-44(36-45)46-18-13-28-72(37-46)54(76)39-74(47-22-23-47)61(82)85-63(4,5)6/h10-12,16-17,19-21,24,34,36,43,46-47,55H,7-9,13-15,18,22-23,25-33,35,37-41H2,1-6H3,(H,66,79)(H,67,77)(H,69,78)
• InChIKey: BPNBGGFTEPGERB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 233.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.33
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176579489) is tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N(CCC1(CCNC(=O)C(NC(=O)c2cccc(C3CCCN(C(=O)CN(C(=O)OC(C)(C)C)C4CC4)C3)c2)C2CCCCC2)COC1)CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2I)CC1.

What is the InChIKey of tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is BPNBGGFTEPGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84IN9O11/c1-62(2,3)84-60(81)73(38-53(75)70-30-32-71(33-31-70)59(80)50-34-42(21-24-51(50)65)35-52-48-19-10-11-20-49(48)57(78)69-68-52)29-26-64(40-83-41-64)25-27-66-58(79)55(43-14-8-7-9-15-43)67-56(77)45-17-12-16-44(36-45)46-18-13-28-72(37-46)54(76)39-74(47-22-23-47)61(82)85-63(4,5)6/h10-12,16-17,19-21,24,34,36,43,46-47,55H,7-9,13-15,18,22-23,25-33,35,37-41H2,1-6H3,(H,66,79)(H,67,77)(H,69,78).

What are the key properties of tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1282.33 g/mol, XLogP of 8.04, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[[2-cyclohexyl-2-[[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]ethyl]oxetan-3-yl]ethyl]-N-[2-[4-[2-iodo-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176579489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).