2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C81H120N10O23S — CID 166914374

About 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 166914374) has the molecular formula C81H120N10O23S and a molecular weight of 1633.96 g/mol. Its IUPAC name is 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 166914374
• Molecular Formula: C81H120N10O23S
• Molecular Weight: 1633.96 g/mol
• Exact Mass: 1632.82
• IUPAC Name: 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCC(C)(C)COCC(C)(C)Cn3nnc4c3CCC3C(CC4)C3COC(N)=O)ccc2OC2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)cc1)C(C)C
• InChI: InChI=1S/C81H120N10O23S/c1-16-48(6)70(64(106-14)38-66(94)90-34-20-23-60(90)72(107-15)49(7)73(96)84-58(77(100)101)35-50-21-18-17-19-22-50)88(12)76(99)68(46(2)3)85-75(98)69(47(4)5)89(13)79(103)110-40-51-24-27-53(28-25-51)113-115(104,105)114-63-36-52(26-33-62(63)111-67-37-61(93)71(95)65(39-92)112-67)74(97)83-42-80(8,9)44-108-45-81(10,11)43-91-59-32-30-55-54(29-31-57(59)86-87-91)56(55)41-109-78(82)102/h17-19,21-22,24-28,33,36,46-49,54-56,58,60-61,64-65,67-72,92-93,95H,16,20,23,29-32,34-35,37-45H2,1-15H3,(H2,82,102)(H,83,97)(H,84,96)(H,85,98)(H,100,101)/t48?,49-,54?,55?,56?,58?,60+,61-,64-,65-,67?,68+,69+,70?,71-,72?/m1/s1
• InChIKey: RDWVNIYGRMZXBU-ZSOPZCHBSA-N
• XLogP: 5.99
• TPSA: 437.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.96
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 166914374) is 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCC(C)(C)COCC(C)(C)Cn3nnc4c3CCC3C(CC4)C3COC(N)=O)ccc2OC2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)cc1)C(C)C.

What is the InChIKey of 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RDWVNIYGRMZXBU-ZSOPZCHBSA-N. The full InChI is InChI=1S/C81H120N10O23S/c1-16-48(6)70(64(106-14)38-66(94)90-34-20-23-60(90)72(107-15)49(7)73(96)84-58(77(100)101)35-50-21-18-17-19-22-50)88(12)76(99)68(46(2)3)85-75(98)69(47(4)5)89(13)79(103)110-40-51-24-27-53(28-25-51)113-115(104,105)114-63-36-52(26-33-62(63)111-67-37-61(93)71(95)65(39-92)112-67)74(97)83-42-80(8,9)44-108-45-81(10,11)43-91-59-32-30-55-54(29-31-57(59)86-87-91)56(55)41-109-78(82)102/h17-19,21-22,24-28,33,36,46-49,54-56,58,60-61,64-65,67-72,92-93,95H,16,20,23,29-32,34-35,37-45H2,1-15H3,(H2,82,102)(H,83,97)(H,84,96)(H,85,98)(H,100,101)/t48?,49-,54?,55?,56?,58?,60+,61-,64-,65-,67?,68+,69+,70?,71-,72?/m1/s1.

What are the key properties of 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1633.96 g/mol, XLogP of 5.99, 41 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(2S)-1-[(3R)-4-[[(2S)-2-[[(2S)-2-[[4-[5-[[3-[3-[5-(carbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 166914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).