methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H60FN9O10 — CID 134138924

About methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134138924) has the molecular formula C52H60FN9O10 and a molecular weight of 990.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134138924
• Molecular Formula: C52H60FN9O10
• Molecular Weight: 990.10 g/mol
• Exact Mass: 989.44
• IUPAC Name: methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5[C@@H](OC)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H60FN9O10/c1-26(2)42(58-51(65)70-8)48(63)60-17-15-38(68-6)44(60)46-54-24-34(56-46)28-13-14-36-31(19-28)22-37-41-33(53)21-30(23-40(41)72-50(62(36)37)29-11-10-12-32(20-29)67-5)35-25-55-47(57-35)45-39(69-7)16-18-61(45)49(64)43(27(3)4)59-52(66)71-9/h10-14,19-27,38-39,42-45,50H,15-18H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t38-,39-,42-,43-,44-,45-,50?/m0/s1
• InChIKey: XNZOUPMUIPNMBP-SXYGZWEKSA-N
• XLogP: 7.51
• TPSA: 216.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.10
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134138924) is methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5[C@@H](OC)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XNZOUPMUIPNMBP-SXYGZWEKSA-N. The full InChI is InChI=1S/C52H60FN9O10/c1-26(2)42(58-51(65)70-8)48(63)60-17-15-38(68-6)44(60)46-54-24-34(56-46)28-13-14-36-31(19-28)22-37-41-33(53)21-30(23-40(41)72-50(62(36)37)29-11-10-12-32(20-29)67-5)35-25-55-47(57-35)45-39(69-7)16-18-61(45)49(64)43(27(3)4)59-52(66)71-9/h10-14,19-27,38-39,42-45,50H,15-18H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t38-,39-,42-,43-,44-,45-,50?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 990.10 g/mol, XLogP of 7.51, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R,3S)-2-[5-[1-fluoro-3-[2-[(2R,3S)-3-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134138924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).