tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

C39H46N6O5 — CID 58566026

About tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (PubChem CID 58566026) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• PubChem CID: 58566026
• Molecular Formula: C39H46N6O5
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.35
• IUPAC Name: tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7NCCN7C(=O)OC(C)(C)C)C6)cc5)cc4)C3)N2C1=O
• InChI: InChI=1S/C39H46N6O5/c1-39(2,3)50-38(48)44-19-18-40-35(44)33-21-29(23-42-33)27-14-10-25(11-15-27)24-8-12-26(13-9-24)28-20-32(41-22-28)34-17-16-30-6-5-7-31(36(46)45(30)34)43-37(47)49-4/h8-15,22-23,30-31,34-35,40H,5-7,16-21H2,1-4H3,(H,43,47)/t30-,31+,34+,35-/m1/s1
• InChIKey: RGDBJCRXDKVXOZ-KLSCSJJOSA-N
• XLogP: 6.16
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (CID 58566026) is tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7NCCN7C(=O)OC(C)(C)C)C6)cc5)cc4)C3)N2C1=O.

What is the InChIKey of tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The InChIKey is RGDBJCRXDKVXOZ-KLSCSJJOSA-N. The full InChI is InChI=1S/C39H46N6O5/c1-39(2,3)50-38(48)44-19-18-40-35(44)33-21-29(23-42-33)27-14-10-25(11-15-27)24-8-12-26(13-9-24)28-20-32(41-22-28)34-17-16-30-6-5-7-31(36(46)45(30)34)43-37(47)49-4/h8-15,22-23,30-31,34-35,40H,5-7,16-21H2,1-4H3,(H,43,47)/t30-,31+,34+,35-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 58566026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).