(8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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

C70H88N16O14 — CID 71581703

About (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71581703) has the molecular formula C70H88N16O14 and a molecular weight of 1377.57 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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: 71581703
• Molecular Formula: C70H88N16O14
• Molecular Weight: 1377.57 g/mol
• Exact Mass: 1376.67
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
• InChI: InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60?/m0/s1
• InChIKey: VLPFNQKFYWKXGS-JVINFNKBSA-N
• XLogP: 1.20
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.57
LogP ≤ 5	1.20
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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71581703) is (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C.

What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 VLPFNQKFYWKXGS-JVINFNKBSA-N. The full InChI is InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60?/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 1377.57 g/mol, XLogP of 1.20, 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)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71581703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).