methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H59N9O7 — CID 90323881

About methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90323881) has the molecular formula C48H59N9O7 and a molecular weight of 874.06 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90323881
• Molecular Formula: C48H59N9O7
• Molecular Weight: 874.06 g/mol
• Exact Mass: 873.45
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCCC3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
• InChI: InChI=1S/C48H59N9O7/c1-27(2)40(53-46(60)62-5)44(58)55-20-10-12-36(55)42-49-25-33(51-42)29-15-17-35-31(22-29)23-38-32-16-14-30(24-39(32)64-48(57(35)38)18-8-7-9-19-48)34-26-50-43(52-34)37-13-11-21-56(37)45(59)41(28(3)4)54-47(61)63-6/h14-17,22-28,36-37,40-41H,7-13,18-21H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,40?,41-/m0/s1
• InChIKey: IDOJGBRVOMGCOK-BLVIKZRLSA-N
• XLogP: 8.19
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90323881) is methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCCC3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IDOJGBRVOMGCOK-BLVIKZRLSA-N. The full InChI is InChI=1S/C48H59N9O7/c1-27(2)40(53-46(60)62-5)44(58)55-20-10-12-36(55)42-49-25-33(51-42)29-15-17-35-31(22-29)23-38-32-16-14-30(24-39(32)64-48(57(35)38)18-8-7-9-19-48)34-26-50-43(52-34)37-13-11-21-56(37)45(59)41(28(3)4)54-47(61)63-6/h14-17,22-28,36-37,40-41H,7-13,18-21H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,40?,41-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 874.06 g/mol, XLogP of 8.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[3'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclohexane-1,6'-indolo[1,2-c][1,3]benzoxazine]-10'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90323881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).