(8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid

C82H100N12O15 — CID 157304132

About (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid

(8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid (PubChem CID 157304132) has the molecular formula C82H100N12O15 and a molecular weight of 1493.77 g/mol. Its IUPAC name is (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid.

Molecular Properties

• Compound Name: (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid
• PubChem CID: 157304132
• Molecular Formula: C82H100N12O15
• Molecular Weight: 1493.77 g/mol
• Exact Mass: 1492.74
• IUPAC Name: (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)CC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OC/C=C/COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C82H100N12O15/c1-48(83-9)72(96)88-70(81(3,4)5)77(101)92-34-33-68-69(92)76(100)85-63(42-53-22-28-55-18-12-14-20-57(55)38-53)75(99)87-65(80(105)106)41-51-25-31-61(32-26-51)107-35-15-16-36-108-62-44-66(93(46-62)78(102)71(82(6,7)8)89-73(97)49(2)84-10)67(95)43-58(39-52-21-27-54-17-11-13-19-56(54)37-52)74(98)86-64(79(103)104)40-50-23-29-60(30-24-50)94-45-59(47-109-68)90-91-94/h11-32,37-38,45,48-49,58,62-66,68-71,83-84H,33-36,39-44,46-47H2,1-10H3,(H,85,100)(H,86,98)(H,87,99)(H,88,96)(H,89,97)(H,103,104)(H,105,106)/b16-15+/t48-,49-,58+,62-,63-,64-,65-,66-,68+,69-,70+,71+/m0/s1
• InChIKey: BCGBPPVHDLXLEP-GLKKBQMLSA-N
• XLogP: 5.74
• TPSA: 360.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid?

The IUPAC name of (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid (CID 157304132) is (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid.

What is the SMILES notation for (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid?

The canonical SMILES for (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)CC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OC/C=C/COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C.

What is the InChIKey of (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid?

The InChIKey is BCGBPPVHDLXLEP-GLKKBQMLSA-N. The full InChI is InChI=1S/C82H100N12O15/c1-48(83-9)72(96)88-70(81(3,4)5)77(101)92-34-33-68-69(92)76(100)85-63(42-53-22-28-55-18-12-14-20-57(55)38-53)75(99)87-65(80(105)106)41-51-25-31-61(32-26-51)107-35-15-16-36-108-62-44-66(93(46-62)78(102)71(82(6,7)8)89-73(97)49(2)84-10)67(95)43-58(39-52-21-27-54-17-11-13-19-56(54)37-52)74(98)86-64(79(103)104)40-50-23-29-60(30-24-50)94-45-59(47-109-68)90-91-94/h11-32,37-38,45,48-49,58,62-66,68-71,83-84H,33-36,39-44,46-47H2,1-10H3,(H,85,100)(H,86,98)(H,87,99)(H,88,96)(H,89,97)(H,103,104)(H,105,106)/b16-15+/t48-,49-,58+,62-,63-,64-,65-,66-,68+,69-,70+,71+/m0/s1.

What are the key properties of (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid?

(8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid has a molecular weight of 1493.77 g/mol, XLogP of 5.74, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S,15S,18S,26E,30S,33S,36R,39S)-11,32-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,36-bis(naphthalen-2-ylmethyl)-13,16,34,37-tetraoxo-7,24,29-trioxa-2,3,4,11,14,17,32,38-octazahexacyclo[39.2.2.220,23.12,5.130,33.08,12]nonatetraconta-1(44),3,5(49),20,22,26,41(45),42,47-nonaene-18,39-dicarboxylic acid is sourced from PubChem (CID 157304132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).