methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate

C88H103F2N17O14 — CID 123985069

About methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate

methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate (PubChem CID 123985069) has the molecular formula C88H103F2N17O14 and a molecular weight of 1660.89 g/mol. Its IUPAC name is methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate
• PubChem CID: 123985069
• Molecular Formula: C88H103F2N17O14
• Molecular Weight: 1660.89 g/mol
• Exact Mass: 1659.78
• IUPAC Name: methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2C1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)NCc1cc(F)c(O)c(F)c1)Cc1ccc(cc1)OCc1cn(nn1)C1CCN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)OC)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
• InChI: InChI=1S/C88H103F2N17O14/c1-49(91-9)77(109)98-75(87(3,4)5)84(116)104-34-32-70-72(104)82(114)95-67(42-53-20-26-56-16-12-14-18-58(56)36-53)80(112)94-66(79(111)93-44-55-38-64(89)74(108)65(90)39-55)40-51-22-28-62(29-23-51)120-47-60-45-107(103-100-60)71-33-35-105(85(117)76(88(6,7)8)99-78(110)50(2)92-10)73(71)83(115)96-68(43-54-21-27-57-17-13-15-19-59(57)37-54)81(113)97-69(86(118)119-11)41-52-24-30-63(31-25-52)121-48-61-46-106(70)102-101-61/h12-31,36-39,45-46,49-50,66-73,75-76,91-92,108H,32-35,40-44,47-48H2,1-11H3,(H,93,111)(H,94,112)(H,95,114)(H,96,115)(H,97,113)(H,98,109)(H,99,110)
• InChIKey: AHESNWJQWOUGQK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 394.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate?

The IUPAC name of methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate (CID 123985069) is methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate.

What is the SMILES notation for methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate?

The canonical SMILES for methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)NCc1cc(F)c(O)c(F)c1)Cc1ccc(cc1)OCc1cn(nn1)C1CCN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)OC)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C.

What is the InChIKey of methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate?

The InChIKey is AHESNWJQWOUGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H103F2N17O14/c1-49(91-9)77(109)98-75(87(3,4)5)84(116)104-34-32-70-72(104)82(114)95-67(42-53-20-26-56-16-12-14-18-58(56)36-53)80(112)94-66(79(111)93-44-55-38-64(89)74(108)65(90)39-55)40-51-22-28-62(29-23-51)120-47-60-45-107(103-100-60)71-33-35-105(85(117)76(88(6,7)8)99-78(110)50(2)92-10)73(71)83(115)96-68(43-54-21-27-57-17-13-15-19-59(57)37-54)81(113)97-69(86(118)119-11)41-52-24-30-63(31-25-52)121-48-61-46-106(70)102-101-61/h12-31,36-39,45-46,49-50,66-73,75-76,91-92,108H,32-35,40-44,47-48H2,1-11H3,(H,93,111)(H,94,112)(H,95,114)(H,96,115)(H,97,113)(H,98,109)(H,99,110).

What are the key properties of methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate?

methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate has a molecular weight of 1660.89 g/mol, XLogP of 5.59, 16 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 40-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-11,33-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylate is sourced from PubChem (CID 123985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).