methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N8O6 — CID 71515513

About methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71515513) has the molecular formula C47H56N8O6 and a molecular weight of 829.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71515513
• Molecular Formula: C47H56N8O6
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc5-6)cc4)cc3[nH]2)CCC1)C(C)C
• InChI: InChI=1S/C47H56N8O6/c1-26(2)38(52-45(58)60-5)42(56)54-47(21-9-22-47)44-49-34-20-18-31(25-36(34)50-44)29-15-13-28(14-16-29)30-17-19-33-32(24-30)10-7-11-35-40(33)51-41(48-35)37-12-8-23-55(37)43(57)39(27(3)4)53-46(59)61-6/h13-20,24-27,37-39H,7-12,21-23H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)(H,54,56)/t37-,38?,39-/m0/s1
• InChIKey: YXCGHJOYJRCZDK-XNZPLPATSA-N
• XLogP: 7.70
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71515513) is methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc5-6)cc4)cc3[nH]2)CCC1)C(C)C.

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

The InChIKey is YXCGHJOYJRCZDK-XNZPLPATSA-N. The full InChI is InChI=1S/C47H56N8O6/c1-26(2)38(52-45(58)60-5)42(56)54-47(21-9-22-47)44-49-34-20-18-31(25-36(34)50-44)29-15-13-28(14-16-29)30-17-19-33-32(24-30)10-7-11-35-40(33)51-41(48-35)37-12-8-23-55(37)43(57)39(27(3)4)53-46(59)61-6/h13-20,24-27,37-39H,7-12,21-23H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)(H,54,56)/t37-,38?,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 829.01 g/mol, XLogP of 7.70, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).