methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H60N8O7 — CID 67522789

About methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 67522789) has the molecular formula C50H60N8O7 and a molecular weight of 885.08 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 67522789
• Molecular Formula: C50H60N8O7
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.46
• IUPAC Name: methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)[C@@H](NC(=O)OC)C6CCOCC6)C6CCCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C50H60N8O7/c1-29(2)41(56-48(61)63-3)47(60)58-28-50(19-20-50)25-40(58)44-51-27-39(53-44)37-16-15-35-23-34(13-14-36(35)24-37)30-9-11-31(12-10-30)38-26-52-45(54-38)42(32-7-5-6-8-32)55-46(59)43(57-49(62)64-4)33-17-21-65-22-18-33/h9-16,23-24,26-27,29,32-33,40-43H,5-8,17-22,25,28H2,1-4H3,(H,51,53)(H,52,54)(H,55,59)(H,56,61)(H,57,62)/t40-,41-,42-,43-/m0/s1
• InChIKey: KZGKMNAHOOITEK-MXGQMUSSSA-N
• XLogP: 8.22
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 67522789) is methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)[C@@H](NC(=O)OC)C6CCOCC6)C6CCCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is KZGKMNAHOOITEK-MXGQMUSSSA-N. The full InChI is InChI=1S/C50H60N8O7/c1-29(2)41(56-48(61)63-3)47(60)58-28-50(19-20-50)25-40(58)44-51-27-39(53-44)37-16-15-35-23-34(13-14-36(35)24-37)30-9-11-31(12-10-30)38-26-52-45(54-38)42(32-7-5-6-8-32)55-46(59)43(57-49(62)64-4)33-17-21-65-22-18-33/h9-16,23-24,26-27,29,32-33,40-43H,5-8,17-22,25,28H2,1-4H3,(H,51,53)(H,52,54)(H,55,59)(H,56,61)(H,57,62)/t40-,41-,42-,43-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 885.08 g/mol, XLogP of 8.22, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[[(S)-cyclopentyl-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 67522789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).