methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C47H53N7O8 — CID 148598837

About methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 148598837) has the molecular formula C47H53N7O8 and a molecular weight of 843.98 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 148598837
• Molecular Formula: C47H53N7O8
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.40
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5ccc6c(c5)CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)=N6)ccc4c(=O)c3c2)[nH]1
• InChI: InChI=1S/C47H53N7O8/c1-7-26(4)41(52-47(59)61-6)45(57)54-19-9-11-37(54)43-48-24-35(50-43)29-14-17-38-32(21-29)42(55)31-15-12-28(23-39(31)62-38)27-13-16-33-30(20-27)22-34(49-33)36-10-8-18-53(36)44(56)40(25(2)3)51-46(58)60-5/h12-17,20-21,23-26,36-37,40-41H,7-11,18-19,22H2,1-6H3,(H,48,50)(H,51,58)(H,52,59)/t26-,36-,37-,40-,41-/m0/s1
• InChIKey: NCCNQHYSOMPYTF-QUHAYFQESA-N
• XLogP: 7.44
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 148598837) is methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5ccc6c(c5)CC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)=N6)ccc4c(=O)c3c2)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NCCNQHYSOMPYTF-QUHAYFQESA-N. The full InChI is InChI=1S/C47H53N7O8/c1-7-26(4)41(52-47(59)61-6)45(57)54-19-9-11-37(54)43-48-24-35(50-43)29-14-17-38-32(21-29)42(55)31-15-12-28(23-39(31)62-38)27-13-16-33-30(20-27)22-34(49-33)36-10-8-18-53(36)44(56)40(25(2)3)51-46(58)60-5/h12-17,20-21,23-26,36-37,40-41H,7-11,18-19,22H2,1-6H3,(H,48,50)(H,51,58)(H,52,59)/t26-,36-,37-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 843.98 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 148598837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).