methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate

C99H125F2N17O18 — CID 90155547

About methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate

methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate (PubChem CID 90155547) has the molecular formula C99H125F2N17O18 and a molecular weight of 1879.19 g/mol. Its IUPAC name is methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate
• PubChem CID: 90155547
• Molecular Formula: C99H125F2N17O18
• Molecular Weight: 1879.19 g/mol
• Exact Mass: 1877.94
• IUPAC Name: methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate
• SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)NCc2cc(F)c(OC)c(F)c2)Cc2ccc(cc2)OCC2=CN(NN2)[C@@H]2CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCc2cn1nn2
• InChI: InChI=1S/C99H125F2N17O18/c1-20-42-116(92(127)82(97(7,8)9)108-84(120)58(3)114(17)95(130)136-99(13,14)15)90-89(125)105-76(51-62-30-36-65-26-22-24-28-67(65)45-62)86(122)103-74(85(121)102-52-63-46-72(100)80(131-18)73(101)47-63)48-59-31-37-70(38-32-59)133-55-68-53-117(111-109-68)78-41-43-115(91(126)81(96(4,5)6)107-83(119)57(2)113(16)94(129)135-98(10,11)12)79(78)88(124)104-75(50-61-29-35-64-25-21-23-27-66(64)44-61)87(123)106-77(93(128)132-19)49-60-33-39-71(40-34-60)134-56-69-54-118(90)112-110-69/h21-40,44-47,53-54,57-58,74-79,81-82,90,109,111H,20,41-43,48-52,55-56H2,1-19H3,(H,102,121)(H,103,122)(H,104,124)(H,105,125)(H,106,123)(H,107,119)(H,108,120)/t57-,58-,74-,75-,76-,77-,78+,79-,81+,82+,90-/m0/s1
• InChIKey: KQNZNLHOPYZORN-UZTKIXKRSA-N
• XLogP: 8.99
• TPSA: 415.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.19
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	9
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,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate?

The IUPAC name of methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate (CID 90155547) is methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate.

What is the SMILES notation for methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate?

The canonical SMILES for methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate is CCCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)NCc2cc(F)c(OC)c(F)c2)Cc2ccc(cc2)OCC2=CN(NN2)[C@@H]2CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCc2cn1nn2.

What is the InChIKey of methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate?

The InChIKey is KQNZNLHOPYZORN-UZTKIXKRSA-N. The full InChI is InChI=1S/C99H125F2N17O18/c1-20-42-116(92(127)82(97(7,8)9)108-84(120)58(3)114(17)95(130)136-99(13,14)15)90-89(125)105-76(51-62-30-36-65-26-22-24-28-67(65)45-62)86(122)103-74(85(121)102-52-63-46-72(100)80(131-18)73(101)47-63)48-59-31-37-70(38-32-59)133-55-68-53-117(111-109-68)78-41-43-115(91(126)81(96(4,5)6)107-83(119)57(2)113(16)94(129)135-98(10,11)12)79(78)88(124)104-75(50-61-29-35-64-25-21-23-27-66(64)44-61)87(123)106-77(93(128)132-19)49-60-33-39-71(40-34-60)134-56-69-54-118(90)112-110-69/h21-40,44-47,53-54,57-58,74-79,81-82,90,109,111H,20,41-43,48-52,55-56H2,1-19H3,(H,102,121)(H,103,122)(H,104,124)(H,105,125)(H,106,123)(H,107,119)(H,108,120)/t57-,58-,74-,75-,76-,77-,78+,79-,81+,82+,90-/m0/s1.

What are the key properties of methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate?

methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate has a molecular weight of 1879.19 g/mol, XLogP of 8.99, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8R,12S,15S,18S,30S,33S,36S)-36-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-11-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-30-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-propylamino]-15,33-bis(naphthalen-2-ylmethyl)-13,16,31,34-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,32,35-undecazahexacyclo[36.2.2.220,23.14,7.126,29.08,12]hexatetraconta-1(41),4(46),20,22,26(43),27,38(42),39,44-nonaene-18-carboxylate is sourced from PubChem (CID 90155547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).