[(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate

C40H48N10O7 — CID 170623808

About [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate

[(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate (PubChem CID 170623808) has the molecular formula C40H48N10O7 and a molecular weight of 780.89 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate
• PubChem CID: 170623808
• Molecular Formula: C40H48N10O7
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.37
• IUPAC Name: [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate
• SMILES: CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cc4oc(=O)[nH]c4cc3CC(C)NC(=O)O[C@@H]3CC[C@H](c4cc(Nc5ccc6c(c5)CC(=O)N6C)n[nH]4)C3)n[nH]2)C1
• InChI: InChI=1S/C40H48N10O7/c1-20(2)41-38(52)55-27-8-5-23(13-27)31-19-36(49-47-31)44-29-17-34-32(45-40(54)57-34)15-24(29)11-21(3)42-39(53)56-28-9-6-22(14-28)30-18-35(48-46-30)43-26-7-10-33-25(12-26)16-37(51)50(33)4/h7,10,12,15,17-23,27-28H,5-6,8-9,11,13-14,16H2,1-4H3,(H,41,52)(H,42,53)(H,45,54)(H2,43,46,48)(H2,44,47,49)/t21?,22-,23-,27+,28+/m0/s1
• InChIKey: PWIWRLSAOSSIIY-OTBDQAIJSA-N
• XLogP: 6.34
• TPSA: 224.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate?

The IUPAC name of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate (CID 170623808) is [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cc4oc(=O)[nH]c4cc3CC(C)NC(=O)O[C@@H]3CC[C@H](c4cc(Nc5ccc6c(c5)CC(=O)N6C)n[nH]4)C3)n[nH]2)C1.

What is the InChIKey of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate?

The InChIKey is PWIWRLSAOSSIIY-OTBDQAIJSA-N. The full InChI is InChI=1S/C40H48N10O7/c1-20(2)41-38(52)55-27-8-5-23(13-27)31-19-36(49-47-31)44-29-17-34-32(45-40(54)57-34)15-24(29)11-21(3)42-39(53)56-28-9-6-22(14-28)30-18-35(48-46-30)43-26-7-10-33-25(12-26)16-37(51)50(33)4/h7,10,12,15,17-23,27-28H,5-6,8-9,11,13-14,16H2,1-4H3,(H,41,52)(H,42,53)(H,45,54)(H2,43,46,48)(H2,44,47,49)/t21?,22-,23-,27+,28+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate?

[(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate has a molecular weight of 780.89 g/mol, XLogP of 6.34, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-[2-oxo-6-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]-3H-1,3-benzoxazol-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 170623808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).