methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H59N7O7 — CID 130401711

About methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 130401711) has the molecular formula C50H59N7O7 and a molecular weight of 870.06 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 130401711
• Molecular Formula: C50H59N7O7
• Molecular Weight: 870.06 g/mol
• Exact Mass: 869.45
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5[nH]c(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)c6c5CCC6)cc4)ccc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C50H59N7O7/c1-29(2)42(54-49(60)62-3)47(58)56-22-6-10-40(56)45-38-9-5-8-37(38)43(53-45)31-14-12-30(13-15-31)33-16-17-35-27-36(19-18-34(35)26-33)39-28-51-46(52-39)41-11-7-23-57(41)48(59)44(55-50(61)63-4)32-20-24-64-25-21-32/h12-19,26-29,32,40-42,44,53H,5-11,20-25H2,1-4H3,(H,51,52)(H,54,60)(H,55,61)/t40?,41-,42-,44?/m0/s1
• InChIKey: GZZRCKJJEKGGFK-ZZUQDGTJSA-N
• XLogP: 8.24
• TPSA: 170.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.06
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 130401711) is methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5[nH]c(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)c6c5CCC6)cc4)ccc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is GZZRCKJJEKGGFK-ZZUQDGTJSA-N. The full InChI is InChI=1S/C50H59N7O7/c1-29(2)42(54-49(60)62-3)47(58)56-22-6-10-40(56)45-38-9-5-8-37(38)43(53-45)31-14-12-30(13-15-31)33-16-17-35-27-36(19-18-34(35)26-33)39-28-51-46(52-39)41-11-7-23-57(41)48(59)44(55-50(61)63-4)32-20-24-64-25-21-32/h12-19,26-29,32,40-42,44,53H,5-11,20-25H2,1-4H3,(H,51,52)(H,54,60)(H,55,61)/t40?,41-,42-,44?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 870.06 g/mol, XLogP of 8.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 130401711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).