methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one

C118H176F3N17O25S4 — CID 161425459

About methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one

methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one (PubChem CID 161425459) has the molecular formula C118H176F3N17O25S4 and a molecular weight of 2418.06 g/mol. Its IUPAC name is methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one
• PubChem CID: 161425459
• Molecular Formula: C118H176F3N17O25S4
• Molecular Weight: 2418.06 g/mol
• Exact Mass: 2416.19
• IUPAC Name: methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.COC(=O)[C@H](CCCCCC(=O)c1cc(NC(=O)NCCOCCOCCN)cc(C(=O)CCCCC[C@H](CC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)CC(=O)CCCC[C@@H]1SC[C@@H]2CC(N)=N[C@@H]21.COC(=O)[C@H](CCCCCC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)OCc2ccccc2)cc(C(=O)CCCCC[C@H](CC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21
• InChI: InChI=1S/C61H89N9O13S2.C54H84N8O11S2.C3H3F3O/c1-79-56(75)41(35-46(71)20-12-14-24-52-54-48(38-84-52)67-58(62)69-54)18-8-4-10-22-50(73)43-32-44(34-45(33-43)66-60(77)64-26-28-81-30-31-82-29-27-65-61(78)83-37-40-16-6-3-7-17-40)51(74)23-11-5-9-19-42(57(76)80-2)36-47(72)21-13-15-25-53-55-49(39-85-53)68-59(63)70-55;1-70-51(67)35(30-41(63)15-9-11-19-46-49-39(33-74-46)32-48(56)61-49)13-5-3-7-17-44(65)37-27-38(29-40(28-37)59-54(69)58-22-24-73-26-25-72-23-21-55)45(66)18-8-4-6-14-36(52(68)71-2)31-42(64)16-10-12-20-47-50-43(34-75-47)60-53(57)62-50;1-2(7)3(4,5)6/h3,6-7,16-17,32-34,41-42,48-49,52-55H,4-5,8-15,18-31,35-39H2,1-2H3,(H,65,78)(H3,62,67,69)(H3,63,68,70)(H2,64,66,77);27-29,35-36,39,43,46-47,49-50H,3-26,30-34,55H2,1-2H3,(H2,56,61)(H3,57,60,62)(H2,58,59,69);1H3/t41-,42-,48+,49+,52+,53+,54+,55+;35-,36-,39+,43+,46+,47+,49+,50+;/m11./s1
• InChIKey: VXHLENNOWPVYCJ-RXNXINLHSA-N
• XLogP: 14.65
• TPSA: 631.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 81
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2418.06
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one?

The IUPAC name of methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one (CID 161425459) is methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one?

The canonical SMILES for methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.COC(=O)[C@H](CCCCCC(=O)c1cc(NC(=O)NCCOCCOCCN)cc(C(=O)CCCCC[C@H](CC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)CC(=O)CCCC[C@@H]1SC[C@@H]2CC(N)=N[C@@H]21.COC(=O)[C@H](CCCCCC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)OCc2ccccc2)cc(C(=O)CCCCC[C@H](CC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21.

What is the InChIKey of methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one?

The InChIKey is VXHLENNOWPVYCJ-RXNXINLHSA-N. The full InChI is InChI=1S/C61H89N9O13S2.C54H84N8O11S2.C3H3F3O/c1-79-56(75)41(35-46(71)20-12-14-24-52-54-48(38-84-52)67-58(62)69-54)18-8-4-10-22-50(73)43-32-44(34-45(33-43)66-60(77)64-26-28-81-30-31-82-29-27-65-61(78)83-37-40-16-6-3-7-17-40)51(74)23-11-5-9-19-42(57(76)80-2)36-47(72)21-13-15-25-53-55-49(39-85-53)68-59(63)70-55;1-70-51(67)35(30-41(63)15-9-11-19-46-49-39(33-74-46)32-48(56)61-49)13-5-3-7-17-44(65)37-27-38(29-40(28-37)59-54(69)58-22-24-73-26-25-72-23-21-55)45(66)18-8-4-6-14-36(52(68)71-2)31-42(64)16-10-12-20-47-50-43(34-75-47)60-53(57)62-50;1-2(7)3(4,5)6/h3,6-7,16-17,32-34,41-42,48-49,52-55H,4-5,8-15,18-31,35-39H2,1-2H3,(H,65,78)(H3,62,67,69)(H3,63,68,70)(H2,64,66,77);27-29,35-36,39,43,46-47,49-50H,3-26,30-34,55H2,1-2H3,(H2,56,61)(H3,57,60,62)(H2,58,59,69);1H3/t41-,42-,48+,49+,52+,53+,54+,55+;35-,36-,39+,43+,46+,47+,49+,50+;/m11./s1.

What are the key properties of methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one?

methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one has a molecular weight of 2418.06 g/mol, XLogP of 14.65, 81 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-8-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;methyl (2R)-8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2-[6-[3-[(7R)-13-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-7-methoxycarbonyl-9-oxotridecanoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-6-oxohexyl]-4-oxooctanoate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 161425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).