[2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

C53H64N8O9 — CID 170341520

About [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

[2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 170341520) has the molecular formula C53H64N8O9 and a molecular weight of 957.14 g/mol. Its IUPAC name is [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 170341520
• Molecular Formula: C53H64N8O9
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.48
• IUPAC Name: [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• SMILES: CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(C4CCOCC4)N(C)C(=O)O)[nH]3)cc2Oc2cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOCC5)[nH]4)cc3cc21
• InChI: InChI=1S/C53H64N8O9/c1-5-53(6-2)37-14-13-35(40-30-55-48(57-40)42-10-8-20-61(42)50(63)46(59(3)52(65)66)32-17-23-69-24-18-32)28-43(37)70-44-27-33-11-12-34(25-36(33)26-38(44)53)39-29-54-47(56-39)41-9-7-19-60(41)49(62)45(58-51(64)67-4)31-15-21-68-22-16-31/h11-14,25-32,41-42,45-46H,5-10,15-24H2,1-4H3,(H,54,56)(H,55,57)(H,58,64)(H,65,66)/t41-,42-,45?,46?/m0/s1
• InChIKey: WHTUJONHAANCHF-KJLUANBESA-N
• XLogP: 8.72
• TPSA: 204.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 170341520) is [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(C4CCOCC4)N(C)C(=O)O)[nH]3)cc2Oc2cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOCC5)[nH]4)cc3cc21.

What is the InChIKey of [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The InChIKey is WHTUJONHAANCHF-KJLUANBESA-N. The full InChI is InChI=1S/C53H64N8O9/c1-5-53(6-2)37-14-13-35(40-30-55-48(57-40)42-10-8-20-61(42)50(63)46(59(3)52(65)66)32-17-23-69-24-18-32)28-43(37)70-44-27-33-11-12-34(25-36(33)26-38(44)53)39-29-54-47(56-39)41-9-7-19-60(41)49(62)45(58-51(64)67-4)31-15-21-68-22-16-31/h11-14,25-32,41-42,45-46H,5-10,15-24H2,1-4H3,(H,54,56)(H,55,57)(H,58,64)(H,65,66)/t41-,42-,45?,46?/m0/s1.

What are the key properties of [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

[2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 957.14 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[5-[12,12-diethyl-9-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[b]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 170341520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).