methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H67N9O8S+2 — CID 140736924

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140736924) has the molecular formula C55H67N9O8S+2 and a molecular weight of 1014.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140736924
• Molecular Formula: C55H67N9O8S+2
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1013.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1[nH]c(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4c[nH+]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)c[nH+]1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C55H65N9O8S/c1-29(2)46(60-53(67)69-6)50(65)62-19-8-10-39(62)49-57-28-37(59-49)34-22-30(3)45-41-24-35-23-32(14-15-38(35)64(41)52(72-42(45)25-34)44-17-16-43(73-44)31-12-13-31)36-27-56-48(58-36)40-11-9-20-63(40)51(66)47(61-54(68)70-7)33-18-21-71-55(4,5)26-33/h14-17,22-25,27-29,31,33,39-40,46-47,52H,8-13,18-21,26H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/p+2/t33?,39-,40-,46-,47?,52?/m0/s1
• InChIKey: SKHRUOPGGQZYSN-DAJNSMQTSA-P
• XLogP: 8.75
• TPSA: 200.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140736924) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1[nH]c(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4c[nH+]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)c[nH+]1)C1CCOC(C)(C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SKHRUOPGGQZYSN-DAJNSMQTSA-P. The full InChI is InChI=1S/C55H65N9O8S/c1-29(2)46(60-53(67)69-6)50(65)62-19-8-10-39(62)49-57-28-37(59-49)34-22-30(3)45-41-24-35-23-32(14-15-38(35)64(41)52(72-42(45)25-34)44-17-16-43(73-44)31-12-13-31)36-27-56-48(58-36)40-11-9-20-63(40)51(66)47(61-54(68)70-7)33-18-21-71-55(4,5)26-33/h14-17,22-25,27-29,31,33,39-40,46-47,52H,8-13,18-21,26H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/p+2/t33?,39-,40-,46-,47?,52?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1014.26 g/mol, XLogP of 8.75, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140736924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).