methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H56ClN9O7 — CID 129222051

About methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129222051) has the molecular formula C49H56ClN9O7 and a molecular weight of 918.50 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129222051
• Molecular Formula: C49H56ClN9O7
• Molecular Weight: 918.50 g/mol
• Exact Mass: 917.40
• IUPAC Name: methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(Cl)c(CC3=NC(c4ccccc4)Oc4cc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc43)c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H56ClN9O7/c1-27(2)41(56-48(62)64-5)46(60)58-20-10-14-38(58)43-51-25-36(53-43)30-17-19-34(50)32(22-30)23-35-33-18-16-31(24-40(33)66-45(55-35)29-12-8-7-9-13-29)37-26-52-44(54-37)39-15-11-21-59(39)47(61)42(28(3)4)57-49(63)65-6/h7-9,12-13,16-19,22,24-28,38-39,41-42,45H,10-11,14-15,20-21,23H2,1-6H3,(H,51,53)(H,52,54)(H,56,62)(H,57,63)/t38?,39?,41?,42-,45?/m0/s1
• InChIKey: DRUILKOAMVXXLW-OLFYRKDJSA-N
• XLogP: 8.33
• TPSA: 196.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.50
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129222051) is methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(Cl)c(CC3=NC(c4ccccc4)Oc4cc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc43)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DRUILKOAMVXXLW-OLFYRKDJSA-N. The full InChI is InChI=1S/C49H56ClN9O7/c1-27(2)41(56-48(62)64-5)46(60)58-20-10-14-38(58)43-51-25-36(53-43)30-17-19-34(50)32(22-30)23-35-33-18-16-31(24-40(33)66-45(55-35)29-12-8-7-9-13-29)37-26-52-44(54-37)39-15-11-21-59(39)47(61)42(28(3)4)57-49(63)65-6/h7-9,12-13,16-19,22,24-28,38-39,41-42,45H,10-11,14-15,20-21,23H2,1-6H3,(H,51,53)(H,52,54)(H,56,62)(H,57,63)/t38?,39?,41?,42-,45?/m0/s1.

What are the key properties of methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 918.50 g/mol, XLogP of 8.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-chloro-3-[[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129222051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).