acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C43H56N8O8 — CID 162337622

About acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 162337622) has the molecular formula C43H56N8O8 and a molecular weight of 812.97 g/mol. Its IUPAC name is acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

• Compound Name: acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• PubChem CID: 162337622
• Molecular Formula: C43H56N8O8
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.42
• IUPAC Name: acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• SMILES: CC(=O)O.COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCC7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.N
• InChI: InChI=1S/C41H49N7O6.C2H4O2.H3N/c1-23(2)35(47-41(52)54-4)36(49)29-8-6-9-30(29)37-42-21-32(44-37)26-15-11-24(12-16-26)25-13-17-27(18-14-25)33-22-43-38(45-33)34-20-19-28-7-5-10-31(39(50)48(28)34)46-40(51)53-3;1-2(3)4;/h11-18,21-23,28-31,34-35H,5-10,19-20H2,1-4H3,(H,42,44)(H,43,45)(H,46,51)(H,47,52);1H3,(H,3,4);1H3/t28-,29?,30-,31+,34+,35+;;/m1../s1
• InChIKey: NRQTUSHHKIRECD-XZAWIGLISA-N
• XLogP: 7.16
• TPSA: 243.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 162337622) is acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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 acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The canonical SMILES for acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is CC(=O)O.COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCC7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.N.

What is the InChIKey of acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The InChIKey is NRQTUSHHKIRECD-XZAWIGLISA-N. The full InChI is InChI=1S/C41H49N7O6.C2H4O2.H3N/c1-23(2)35(47-41(52)54-4)36(49)29-8-6-9-30(29)37-42-21-32(44-37)26-15-11-24(12-16-26)25-13-17-27(18-14-25)33-22-43-38(45-33)34-20-19-28-7-5-10-31(39(50)48(28)34)46-40(51)53-3;1-2(3)4;/h11-18,21-23,28-31,34-35H,5-10,19-20H2,1-4H3,(H,42,44)(H,43,45)(H,46,51)(H,47,52);1H3,(H,3,4);1H3/t28-,29?,30-,31+,34+,35+;;/m1../s1.

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

acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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 812.97 g/mol, XLogP of 7.16, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-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 162337622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).