methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C45H55N7O9 — CID 138624302

About methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 138624302) has the molecular formula C45H55N7O9 and a molecular weight of 837.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 138624302
• Molecular Formula: C45H55N7O9
• Molecular Weight: 837.98 g/mol
• Exact Mass: 837.41
• IUPAC Name: methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc21
• InChI: InChI=1S/C45H55N7O9/c1-25(2)37(48-44(57)59-5)41(55)50-20-10-14-33(50)39(53)46-29-17-19-32-28(22-29)23-35-31-18-16-30(24-36(31)61-43(52(32)35)27-12-8-7-9-13-27)47-40(54)34-15-11-21-51(34)42(56)38(26(3)4)49-45(58)60-6/h7-9,12-13,16-19,22-26,33-34,37-38,42-43,56H,10-11,14-15,20-21H2,1-6H3,(H,46,53)(H,47,54)(H,48,57)(H,49,58)/t33-,34-,37-,38-,42?,43-/m0/s1
• InChIKey: UVBGQIWIPGTHRX-AYQOUJICSA-N
• XLogP: 5.66
• TPSA: 192.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 138624302) is methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc21.

What is the InChIKey of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is UVBGQIWIPGTHRX-AYQOUJICSA-N. The full InChI is InChI=1S/C45H55N7O9/c1-25(2)37(48-44(57)59-5)41(55)50-20-10-14-33(50)39(53)46-29-17-19-32-28(22-29)23-35-31-18-16-30(24-36(31)61-43(52(32)35)27-12-8-7-9-13-27)47-40(54)34-15-11-21-51(34)42(56)38(26(3)4)49-45(58)60-6/h7-9,12-13,16-19,22-26,33-34,37-38,42-43,56H,10-11,14-15,20-21H2,1-6H3,(H,46,53)(H,47,54)(H,48,57)(H,49,58)/t33-,34-,37-,38-,42?,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 837.98 g/mol, XLogP of 5.66, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 138624302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).