tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C48H55Cl2N7O8 — CID 170983479

About tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170983479) has the molecular formula C48H55Cl2N7O8 and a molecular weight of 928.91 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 170983479
• Molecular Formula: C48H55Cl2N7O8
• Molecular Weight: 928.91 g/mol
• Exact Mass: 927.35
• IUPAC Name: tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)ccc1CN1C(=O)CC[C@H]1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H55Cl2N7O8/c1-47(2,3)64-45(61)52-24-32-14-18-39(59)57(32)26-29-12-16-37(54-43(29)63-7)36-10-8-9-34(40(36)49)35-19-20-51-42(41(35)50)28-11-15-33-30(23-28)25-55(44(33)60)21-22-56(46(62)65-48(4,5)6)27-31-13-17-38(58)53-31/h8-12,15-16,19-20,23,31-32H,13-14,17-18,21-22,24-27H2,1-7H3,(H,52,61)(H,53,58)/t31-,32-/m0/s1
• InChIKey: OHGNKRIQMVQNKT-ACHIHNKUSA-N
• XLogP: 8.28
• TPSA: 172.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.91
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170983479) is tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)ccc1CN1C(=O)CC[C@H]1CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is OHGNKRIQMVQNKT-ACHIHNKUSA-N. The full InChI is InChI=1S/C48H55Cl2N7O8/c1-47(2,3)64-45(61)52-24-32-14-18-39(59)57(32)26-29-12-16-37(54-43(29)63-7)36-10-8-9-34(40(36)49)35-19-20-51-42(41(35)50)28-11-15-33-30(23-28)25-55(44(33)60)21-22-56(46(62)65-48(4,5)6)27-31-13-17-38(58)53-31/h8-12,15-16,19-20,23,31-32H,13-14,17-18,21-22,24-27H2,1-7H3,(H,52,61)(H,53,58)/t31-,32-/m0/s1.

What are the key properties of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 928.91 g/mol, XLogP of 8.28, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170983479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).