methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C42H50N6O6 — CID 58566022

About methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 58566022) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• PubChem CID: 58566022
• Molecular Formula: C42H50N6O6
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.38
• IUPAC Name: methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC[C@H]6CCC[C@H](NC(=O)OC)C(=O)N65)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C42H50N6O6/c1-25(2)38(46-42(52)54-4)40(50)47-20-6-9-36(47)34-21-30(23-43-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-22-35(44-24-31)37-19-18-32-7-5-8-33(39(49)48(32)37)45-41(51)53-3/h10-17,23-25,32-33,36-38H,5-9,18-22H2,1-4H3,(H,45,51)(H,46,52)/t32-,33+,36+,37+,38?/m1/s1
• InChIKey: YOVGSNCGYLZOCZ-XAUONNMLSA-N
• XLogP: 6.36
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The IUPAC name of methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 58566022) is methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The canonical SMILES for methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC[C@H]6CCC[C@H](NC(=O)OC)C(=O)N65)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The InChIKey is YOVGSNCGYLZOCZ-XAUONNMLSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-25(2)38(46-42(52)54-4)40(50)47-20-6-9-36(47)34-21-30(23-43-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-22-35(44-24-31)37-19-18-32-7-5-8-33(39(49)48(32)37)45-41(51)53-3/h10-17,23-25,32-33,36-38H,5-9,18-22H2,1-4H3,(H,45,51)(H,46,52)/t32-,33+,36+,37+,38?/m1/s1.

What are the key properties of methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate has a molecular weight of 734.90 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 58566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).