[(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate

C83H96Cl3F3N12O13 — CID 87689356

About [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate

[(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate (PubChem CID 87689356) has the molecular formula C83H96Cl3F3N12O13 and a molecular weight of 1633.10 g/mol. Its IUPAC name is [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate.

Molecular Properties

• Compound Name: [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate
• PubChem CID: 87689356
• Molecular Formula: C83H96Cl3F3N12O13
• Molecular Weight: 1633.10 g/mol
• Exact Mass: 1630.62
• IUPAC Name: [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate
• SMILES: CNC(=O)N[C@@H](c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C)C(C)(c1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)=O)n3)cc2)c(Cl)c1OC(C)(F)C(F)F)C(OC(N)=O)[C@H](C)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
• InChI: InChI=1S/C83H96Cl3F3N12O13/c1-45(2)111-67-29-25-55(40-62(67)84)76(106)92-57(31-34-102)37-49-13-19-52(20-14-49)64-42-99(10)73(95-64)47(5)72(113-80(90)109)82(7,61-28-27-60(69(86)70(61)114-83(8,89)79(87)88)78(108)94-59(33-36-104)39-51-15-21-53(22-16-51)65-43-100(11)74(96-65)48(6)105)71(98-81(110)91-9)75-97-66(44-101(75)12)54-23-17-50(18-24-54)38-58(32-35-103)93-77(107)56-26-30-68(63(85)41-56)112-46(3)4/h13-30,40-47,57-59,71-72,79,102-104H,31-39H2,1-12H3,(H2,90,109)(H,92,106)(H,93,107)(H,94,108)(H2,91,98,110)/t47-,57+,58+,59+,71-,72?,82?,83?/m0/s1
• InChIKey: HWRHAACKTNWHMO-QEVGBLQSSA-N
• XLogP: 13.32
• TPSA: 339.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.10
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate?

The IUPAC name of [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate (CID 87689356) is [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate.

What is the SMILES notation for [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate?

The canonical SMILES for [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate is CNC(=O)N[C@@H](c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C)C(C)(c1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(C)c(C(C)=O)n3)cc2)c(Cl)c1OC(C)(F)C(F)F)C(OC(N)=O)[C@H](C)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.

What is the InChIKey of [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate?

The InChIKey is HWRHAACKTNWHMO-QEVGBLQSSA-N. The full InChI is InChI=1S/C83H96Cl3F3N12O13/c1-45(2)111-67-29-25-55(40-62(67)84)76(106)92-57(31-34-102)37-49-13-19-52(20-14-49)64-42-99(10)73(95-64)47(5)72(113-80(90)109)82(7,61-28-27-60(69(86)70(61)114-83(8,89)79(87)88)78(108)94-59(33-36-104)39-51-15-21-53(22-16-51)65-43-100(11)74(96-65)48(6)105)71(98-81(110)91-9)75-97-66(44-101(75)12)54-23-17-50(18-24-54)38-58(32-35-103)93-77(107)56-26-30-68(63(85)41-56)112-46(3)4/h13-30,40-47,57-59,71-72,79,102-104H,31-39H2,1-12H3,(H2,90,109)(H,92,106)(H,93,107)(H,94,108)(H2,91,98,110)/t47-,57+,58+,59+,71-,72?,82?,83?/m0/s1.

What are the key properties of [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate?

[(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate has a molecular weight of 1633.10 g/mol, XLogP of 13.32, 37 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-2-[4-[[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamoyl]-3-chloro-2-(1,1,2-trifluoropropan-2-yloxy)phenyl]-1,4-bis[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]-2-methyl-1-(methylcarbamoylamino)pentan-3-yl] carbamate is sourced from PubChem (CID 87689356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).