methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H62N10O7S — CID 126513139

About methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126513139) has the molecular formula C52H62N10O7S and a molecular weight of 971.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126513139
• Molecular Formula: C52H62N10O7S
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCc1ncc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-c3cc4cc(-c5cnc([C@@H]6CC7C(C)C7N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)s1
• InChI: InChI=1S/C52H62N10O7S/c1-10-12-41-53-24-40(70-41)50-61-35-15-14-29(33-22-55-47(56-33)38-21-32-28(7)45(32)62(38)49(64)44(26(4)5)59-52(66)68-9)18-31(35)19-37(61)42-27(6)17-30(20-39(42)69-50)34-23-54-46(57-34)36-13-11-16-60(36)48(63)43(25(2)3)58-51(65)67-8/h14-15,17-20,22-26,28,32,36,38,43-45,50H,10-13,16,21H2,1-9H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t28?,32?,36-,38-,43-,44?,45?,50?/m0/s1
• InChIKey: LPLOZFDLMFOSEA-ZQOVVGRESA-N
• XLogP: 9.08
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126513139) is methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-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-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCc1ncc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-c3cc4cc(-c5cnc([C@@H]6CC7C(C)C7N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4n32)s1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LPLOZFDLMFOSEA-ZQOVVGRESA-N. The full InChI is InChI=1S/C52H62N10O7S/c1-10-12-41-53-24-40(70-41)50-61-35-15-14-29(33-22-55-47(56-33)38-21-32-28(7)45(32)62(38)49(64)44(26(4)5)59-52(66)68-9)18-31(35)19-37(61)42-27(6)17-30(20-39(42)69-50)34-23-54-46(57-34)36-13-11-16-60(36)48(63)43(25(2)3)58-51(65)67-8/h14-15,17-20,22-26,28,32,36,38,43-45,50H,10-13,16,21H2,1-9H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t28?,32?,36-,38-,43-,44?,45?,50?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 971.20 g/mol, XLogP of 9.08, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126513139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).