(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid

C92H108N16O14 — CID 71582413

About (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid (PubChem CID 71582413) has the molecular formula C92H108N16O14 and a molecular weight of 1661.97 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
• PubChem CID: 71582413
• Molecular Formula: C92H108N16O14
• Molecular Weight: 1661.97 g/mol
• Exact Mass: 1660.82
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)[C@H](C)NC)C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C92H108N16O14/c1-51(93-3)81(109)99-79(91-39-57-25-58(40-91)27-59(26-57)41-91)87(115)105-47-69-37-77(105)85(113)95-73(35-55-13-19-63-9-5-7-11-65(63)31-55)83(111)97-75(89(117)118)33-53-17-23-72(24-18-53)122-50-68-46-108(104-102-68)70-38-78(106(48-70)88(116)80(100-82(110)52(2)94-4)92-42-60-28-61(43-92)30-62(29-60)44-92)86(114)96-74(36-56-14-20-64-10-6-8-12-66(64)32-56)84(112)98-76(90(119)120)34-54-15-21-71(22-16-54)121-49-67-45-107(69)103-101-67/h5-24,31-32,45-46,51-52,57-62,69-70,73-80,93-94H,25-30,33-44,47-50H2,1-4H3,(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,117,118)(H,119,120)/t51-,52-,57?,58?,59?,60?,61?,62?,69-,70-,73-,74-,75-,76-,77-,78-,79?,80?,91?,92?/m0/s1
• InChIKey: VWSXIDGVUXYWFP-KWLWBYFYSA-N
• XLogP: 6.63
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.97
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid (CID 71582413) is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)[C@H](C)NC)C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The InChIKey is VWSXIDGVUXYWFP-KWLWBYFYSA-N. The full InChI is InChI=1S/C92H108N16O14/c1-51(93-3)81(109)99-79(91-39-57-25-58(40-91)27-59(26-57)41-91)87(115)105-47-69-37-77(105)85(113)95-73(35-55-13-19-63-9-5-7-11-65(63)31-55)83(111)97-75(89(117)118)33-53-17-23-72(24-18-53)122-50-68-46-108(104-102-68)70-38-78(106(48-70)88(116)80(100-82(110)52(2)94-4)92-42-60-28-61(43-92)30-62(29-60)44-92)86(114)96-74(36-56-14-20-64-10-6-8-12-66(64)32-56)84(112)98-76(90(119)120)34-54-15-21-71(22-16-54)121-49-67-45-107(69)103-101-67/h5-24,31-32,45-46,51-52,57-62,69-70,73-80,93-94H,25-30,33-44,47-50H2,1-4H3,(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,117,118)(H,119,120)/t51-,52-,57?,58?,59?,60?,61?,62?,69-,70-,73-,74-,75-,76-,77-,78-,79?,80?,91?,92?/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid has a molecular weight of 1661.97 g/mol, XLogP of 6.63, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid is sourced from PubChem (CID 71582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).