[(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C43H54N8O6 — CID 71254841

About [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 71254841) has the molecular formula C43H54N8O6 and a molecular weight of 778.96 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 71254841
• Molecular Formula: C43H54N8O6
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.42
• IUPAC Name: [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@H]5CCC[C@H]5NC(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)ccc1-2)C(C)C
• InChI: InChI=1S/C43H54N8O6/c1-23(2)35(49-42(54)55)40(52)47-31-11-7-10-30(31)38-44-22-33(46-38)26-16-14-25(15-17-26)27-18-19-29-28(21-27)9-6-12-32-37(29)48-39(45-32)34-13-8-20-51(34)41(53)36(24(3)4)50-43(56)57-5/h14-19,21-24,30-31,34-36,49H,6-13,20H2,1-5H3,(H,44,46)(H,45,48)(H,47,52)(H,50,56)(H,54,55)/t30-,31+,34-,35-,36-/m0/s1
• InChIKey: HTVFXAFCKUEFIP-MWVWGRJTSA-N
• XLogP: 6.71
• TPSA: 194.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 71254841) is [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@H]5CCC[C@H]5NC(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)ccc1-2)C(C)C.

What is the InChIKey of [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is HTVFXAFCKUEFIP-MWVWGRJTSA-N. The full InChI is InChI=1S/C43H54N8O6/c1-23(2)35(49-42(54)55)40(52)47-31-11-7-10-30(31)38-44-22-33(46-38)26-16-14-25(15-17-26)27-18-19-29-28(21-27)9-6-12-32-37(29)48-39(45-32)34-13-8-20-51(34)41(53)36(24(3)4)50-43(56)57-5/h14-19,21-24,30-31,34-36,49H,6-13,20H2,1-5H3,(H,44,46)(H,45,48)(H,47,52)(H,50,56)(H,54,55)/t30-,31+,34-,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 778.96 g/mol, XLogP of 6.71, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,2S)-2-[5-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 71254841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).