tert-butyl (2S)-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]pyrrolidine-1-carboxylate

C40H47N5O5 — CID 58566199

About tert-butyl (2S)-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]pyrrolidine-1-carboxylate

tert-butyl (2S)-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]pyrrolidine-1-carboxylate (PubChem CID 58566199) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is tert-butyl (2S)-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]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-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]pyrrolidine-1-carboxylate
• PubChem CID: 58566199
• Molecular Formula: C40H47N5O5
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.36
• IUPAC Name: tert-butyl (2S)-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]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)cc5)cc4)C3)N2C1=O
• InChI: InChI=1S/C40H47N5O5/c1-40(2,3)50-39(48)44-20-6-9-35(44)33-21-29(23-41-33)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-22-34(42-24-30)36-19-18-31-7-5-8-32(37(46)45(31)36)43-38(47)49-4/h10-17,23-24,31-32,35-36H,5-9,18-22H2,1-4H3,(H,43,47)/t31-,32+,35+,36+/m1/s1
• InChIKey: QWCRVRSOUQSODU-ZWDPFIGPSA-N
• XLogP: 7.39
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-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]pyrrolidine-1-carboxylate (CID 58566199) is tert-butyl (2S)-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]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-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]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-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]pyrrolidine-1-carboxylate is COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)cc5)cc4)C3)N2C1=O.

What is the InChIKey of tert-butyl (2S)-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]pyrrolidine-1-carboxylate?

The InChIKey is QWCRVRSOUQSODU-ZWDPFIGPSA-N. The full InChI is InChI=1S/C40H47N5O5/c1-40(2,3)50-39(48)44-20-6-9-35(44)33-21-29(23-41-33)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-22-34(42-24-30)36-19-18-31-7-5-8-32(37(46)45(31)36)43-38(47)49-4/h10-17,23-24,31-32,35-36H,5-9,18-22H2,1-4H3,(H,43,47)/t31-,32+,35+,36+/m1/s1.

What are the key properties of tert-butyl (2S)-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]pyrrolidine-1-carboxylate?

tert-butyl (2S)-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]pyrrolidine-1-carboxylate has a molecular weight of 677.85 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58566199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).