methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate

C98H119F2N17O18 — CID 118429227

About methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate

methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate (PubChem CID 118429227) has the molecular formula C98H119F2N17O18 and a molecular weight of 1861.13 g/mol. Its IUPAC name is methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate
• PubChem CID: 118429227
• Molecular Formula: C98H119F2N17O18
• Molecular Weight: 1861.13 g/mol
• Exact Mass: 1859.89
• IUPAC Name: methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate
• SMILES: COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc(cc2)C[C@@H](C(=O)NCc2cc(F)c(OC)c(F)c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C(CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc1cc2
• InChI: InChI=1S/C98H119F2N17O18/c1-55(112(15)93(128)134-97(9,10)11)83(118)106-81(95(3,4)5)90(125)114-41-39-75-78(114)88(123)103-73(48-58-27-31-61-23-19-21-25-64(61)43-58)86(121)102-72(85(120)101-50-60-45-70(99)80(130-17)71(100)46-60)47-57-29-35-68(36-30-57)132-53-66-51-116(110-108-66)76-40-42-115(91(126)82(96(6,7)8)107-84(119)56(2)113(16)94(129)135-98(12,13)14)79(76)89(124)104-74(49-59-28-32-62-24-20-22-26-65(62)44-59)87(122)105-77(92(127)131-18)63-33-37-69(38-34-63)133-54-67-52-117(75)111-109-67/h19-38,43-46,51-52,55-56,72-79,81-82H,39-42,47-50,53-54H2,1-18H3,(H,101,120)(H,102,121)(H,103,123)(H,104,124)(H,105,122)(H,106,118)(H,107,119)/t55-,56-,72-,73-,74-,75?,76+,77-,78-,79-,81+,82+/m0/s1
• InChIKey: QYVGNKOCUGWKQT-MVJADAHRSA-N
• XLogP: 9.32
• TPSA: 418.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.13
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate?

The IUPAC name of methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate (CID 118429227) is methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate.

What is the SMILES notation for methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate?

The canonical SMILES for methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate is COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc(cc2)C[C@@H](C(=O)NCc2cc(F)c(OC)c(F)c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C(CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc1cc2.

What is the InChIKey of methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate?

The InChIKey is QYVGNKOCUGWKQT-MVJADAHRSA-N. The full InChI is InChI=1S/C98H119F2N17O18/c1-55(112(15)93(128)134-97(9,10)11)83(118)106-81(95(3,4)5)90(125)114-41-39-75-78(114)88(123)103-73(48-58-27-31-61-23-19-21-25-64(61)43-58)86(121)102-72(85(120)101-50-60-45-70(99)80(130-17)71(100)46-60)47-57-29-35-68(36-30-57)132-53-66-51-116(110-108-66)76-40-42-115(91(126)82(96(6,7)8)107-84(119)56(2)113(16)94(129)135-98(12,13)14)79(76)89(124)104-74(49-59-28-32-62-24-20-22-26-65(62)44-59)87(122)105-77(92(127)131-18)63-33-37-69(38-34-63)133-54-67-52-117(75)111-109-67/h19-38,43-46,51-52,55-56,72-79,81-82H,39-42,47-50,53-54H2,1-18H3,(H,101,120)(H,102,121)(H,103,123)(H,104,124)(H,105,122)(H,106,118)(H,107,119)/t55-,56-,72-,73-,74-,75?,76+,77-,78-,79-,81+,82+/m0/s1.

What are the key properties of methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate?

methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate has a molecular weight of 1861.13 g/mol, XLogP of 9.32, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8R,12S,15S,18S,33S,36S,39S)-39-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-2,23-dioxa-5,6,7,11,14,17,26,27,28,32,35,38-dodecazaheptacyclo[39.2.2.219,22.14,7.125,28.08,12.029,33]nonatetraconta-1(44),4(49),5,19,21,25(46),26,41(45),42,47-decaene-18-carboxylate is sourced from PubChem (CID 118429227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).