(8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid

C76H97N13O15 — CID 123705888

About (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid

(8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid (PubChem CID 123705888) has the molecular formula C76H97N13O15 and a molecular weight of 1432.69 g/mol. Its IUPAC name is (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid.

Molecular Properties

• Compound Name: (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid
• PubChem CID: 123705888
• Molecular Formula: C76H97N13O15
• Molecular Weight: 1432.69 g/mol
• Exact Mass: 1431.72
• IUPAC Name: (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCC=CCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C76H97N13O15/c1-44(77-9)65(90)83-63(75(3,4)5)71(96)87-33-30-59-61(87)69(94)80-55(40-47-21-25-49-17-11-13-19-51(49)37-47)67(92)79-32-29-58(74(100)101)89-42-53(85-86-89)43-104-60-31-34-88(72(97)64(76(6,7)8)84-66(91)45(2)78-10)62(60)70(95)81-56(41-48-22-26-50-18-12-14-20-52(50)38-48)68(93)82-57(73(98)99)39-46-23-27-54(28-24-46)102-35-15-16-36-103-59/h11-28,37-38,42,44-45,55-64,77-78H,29-36,39-41,43H2,1-10H3,(H,79,92)(H,80,94)(H,81,95)(H,82,93)(H,83,90)(H,84,91)(H,98,99)(H,100,101)/t44-,45-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+/m0/s1
• InChIKey: RUVAKBHANKALAV-UESMGCNVSA-N
• XLogP: 3.68
• TPSA: 372.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	10
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,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid?

The IUPAC name of (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid (CID 123705888) is (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid.

What is the SMILES notation for (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid?

The canonical SMILES for (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCC=CCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C.

What is the InChIKey of (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid?

The InChIKey is RUVAKBHANKALAV-UESMGCNVSA-N. The full InChI is InChI=1S/C76H97N13O15/c1-44(77-9)65(90)83-63(75(3,4)5)71(96)87-33-30-59-61(87)69(94)80-55(40-47-21-25-49-17-11-13-19-51(49)37-47)67(92)79-32-29-58(74(100)101)89-42-53(85-86-89)43-104-60-31-34-88(72(97)64(76(6,7)8)84-66(91)45(2)78-10)62(60)70(95)81-56(41-48-22-26-50-18-12-14-20-52(50)38-48)68(93)82-57(73(98)99)39-46-23-27-54(28-24-46)102-35-15-16-36-103-59/h11-28,37-38,42,44-45,55-64,77-78H,29-36,39-41,43H2,1-10H3,(H,79,92)(H,80,94)(H,81,95)(H,82,93)(H,83,90)(H,84,91)(H,98,99)(H,100,101)/t44-,45-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+/m0/s1.

What are the key properties of (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid?

(8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid has a molecular weight of 1432.69 g/mol, XLogP of 3.68, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S,15S,20S,27R,31S,34S,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,34-bis(naphthalen-2-ylmethyl)-13,16,32,35-tetraoxo-2,7,26-trioxa-11,14,17,21,22,23,30,33,36-nonazapentacyclo[37.2.2.121,24.08,12.027,31]tetratetraconta-1(42),4,22,24(44),39(43),40-hexaene-20,37-dicarboxylic acid is sourced from PubChem (CID 123705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).