(10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid

C74H94N18O14 — CID 71581702

About (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid

(10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid (PubChem CID 71581702) has the molecular formula C74H94N18O14 and a molecular weight of 1459.68 g/mol. Its IUPAC name is (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid.

Molecular Properties

• Compound Name: (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid
• PubChem CID: 71581702
• Molecular Formula: C74H94N18O14
• Molecular Weight: 1459.68 g/mol
• Exact Mass: 1458.72
• IUPAC Name: (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)NC(=O)CCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
• InChI: InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
• InChIKey: LKZUGDULMRPQJR-PZOHCTHGSA-N
• XLogP: 1.19
• TPSA: 433.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.68
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid?

The IUPAC name of (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid (CID 71581702) is (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid.

What is the SMILES notation for (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid?

The canonical SMILES for (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)NC(=O)CCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C.

What is the InChIKey of (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid?

The InChIKey is LKZUGDULMRPQJR-PZOHCTHGSA-N. The full InChI is InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1.

What are the key properties of (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid?

(10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid has a molecular weight of 1459.68 g/mol, XLogP of 1.19, 16 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,16S,19S,33S,36S,39S,42S)-16,39-dibenzyl-12,35-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17,26,37,40-hexaoxo-2,7,8,9,12,15,18,25,30,31,32,35,38,41-tetradecazaheptacyclo[42.2.2.221,24.16,9.110,13.129,32.133,36]tetrapentaconta-1(47),6(54),7,21,23,29(50),30,44(48),45,51-decaene-19,42-dicarboxylic acid is sourced from PubChem (CID 71581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).