(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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

C78H92N16O14 — CID 118732795

About (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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 118732795) has the molecular formula C78H92N16O14 and a molecular weight of 1477.69 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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: 118732795
• Molecular Formula: C78H92N16O14
• Molecular Weight: 1477.69 g/mol
• Exact Mass: 1476.70
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)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/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: BUUIRUGUZNCDSQ-KCUAZDICSA-N
• XLogP: 3.51
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.69
LogP ≤ 5	3.51
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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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 118732795) is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)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)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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 BUUIRUGUZNCDSQ-KCUAZDICSA-N. The full InChI is InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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 1477.69 g/mol, XLogP of 3.51, 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[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-1-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 118732795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).