(5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid

C82H99N15O14 — CID 123405004

About (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid

(5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid (PubChem CID 123405004) has the molecular formula C82H99N15O14 and a molecular weight of 1518.78 g/mol. Its IUPAC name is (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid.

Molecular Properties

• Compound Name: (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid
• PubChem CID: 123405004
• Molecular Formula: C82H99N15O14
• Molecular Weight: 1518.78 g/mol
• Exact Mass: 1517.75
• IUPAC Name: (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid
• SMILES: C/C=C1/CN2CC(=N1)Oc1ccc(cc1)C(C(=O)O)NC(=O)C(Cc1ccc3ccccc3c1)NC(=O)C1CC(CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C)n1cc(nn1)COc1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc1ccc3ccccc3c1)NC(=O)C1CC2CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C
• InChI: InChI=1S/C82H99N15O14/c1-12-56-40-94-44-67(85-56)111-61-31-27-53(28-32-61)68(80(108)109)89-74(101)63(37-50-22-26-52-18-14-16-20-55(52)34-50)87-76(103)66-39-59(43-96(66)78(105)70(82(7,8)9)91-72(99)47(3)84-11)97-41-57(92-93-97)45-110-60-29-23-48(24-30-60)35-64(79(106)107)88-73(100)62(36-49-21-25-51-17-13-15-19-54(51)33-49)86-75(102)65-38-58(94)42-95(65)77(104)69(81(4,5)6)90-71(98)46(2)83-10/h12-34,41,46-47,58-59,62-66,68-70,83-84H,35-40,42-45H2,1-11H3,(H,86,102)(H,87,103)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)(H,108,109)/b56-12-
• InChIKey: YDLJPFYDBOVWFK-SPHLIYMFSA-N
• XLogP: 5.07
• TPSA: 378.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1518.78
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid?

The IUPAC name of (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid (CID 123405004) is (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid.

What is the SMILES notation for (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid?

The canonical SMILES for (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid is C/C=C1/CN2CC(=N1)Oc1ccc(cc1)C(C(=O)O)NC(=O)C(Cc1ccc3ccccc3c1)NC(=O)C1CC(CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C)n1cc(nn1)COc1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc1ccc3ccccc3c1)NC(=O)C1CC2CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C.

What is the InChIKey of (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid?

The InChIKey is YDLJPFYDBOVWFK-SPHLIYMFSA-N. The full InChI is InChI=1S/C82H99N15O14/c1-12-56-40-94-44-67(85-56)111-61-31-27-53(28-32-61)68(80(108)109)89-74(101)63(37-50-22-26-52-18-14-16-20-55(52)34-50)87-76(103)66-39-59(43-96(66)78(105)70(82(7,8)9)91-72(99)47(3)84-11)97-41-57(92-93-97)45-110-60-29-23-48(24-30-60)35-64(79(106)107)88-73(100)62(36-49-21-25-51-17-13-15-19-54(51)33-49)86-75(102)65-38-58(94)42-95(65)77(104)69(81(4,5)6)90-71(98)46(2)83-10/h12-34,41,46-47,58-59,62-66,68-70,83-84H,35-40,42-45H2,1-11H3,(H,86,102)(H,87,103)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)(H,108,109)/b56-12-.

What are the key properties of (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid?

(5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid has a molecular weight of 1518.78 g/mol, XLogP of 5.07, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-ethylidene-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-4,7,10,13,16,26,27,28,31,34,37-undecazaheptacyclo[37.2.2.219,22.13,7.18,11.125,28.129,32]nonatetraconta-1(41),3,19(47),20,22(46),25(45),26,39,42-nonaene-17,38-dicarboxylic acid is sourced from PubChem (CID 123405004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).