(8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid

C87H106N14O16S — CID 158715123

About (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid

(8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid (PubChem CID 158715123) has the molecular formula C87H106N14O16S and a molecular weight of 1635.95 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid
• PubChem CID: 158715123
• Molecular Formula: C87H106N14O16S
• Molecular Weight: 1635.95 g/mol
• Exact Mass: 1634.76
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)C[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)NS(=O)(=O)c1ccccn1)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)OCCCCO2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C87H106N14O16S/c1-52(88-9)77(103)94-75(86(3,4)5)83(109)99-49-64-46-72(99)82(108)92-68(44-57-25-31-59-20-12-14-22-61(59)40-57)80(106)93-70(85(111)112)43-55-26-32-65(33-27-55)115-37-17-18-38-116-67-47-71(100(50-67)84(110)76(87(6,7)8)95-78(104)53(2)89-10)73(102)45-62(41-56-24-30-58-19-11-13-21-60(58)39-56)79(105)91-69(81(107)97-118(113,114)74-23-15-16-36-90-74)42-54-28-34-66(35-29-54)117-51-63-48-101(64)98-96-63/h11-16,19-36,39-40,48,52-53,62,64,67-72,75-76,88-89H,17-18,37-38,41-47,49-51H2,1-10H3,(H,91,105)(H,92,108)(H,93,106)(H,94,103)(H,95,104)(H,97,107)(H,111,112)/t52-,53-,62+,64-,67-,68-,69-,70-,71-,72-,75+,76+/m0/s1
• InChIKey: IJFGLCKTEWQROT-UWEZRHOMSA-N
• XLogP: 6.03
• TPSA: 399.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid?

The IUPAC name of (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid (CID 158715123) is (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)C[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)NS(=O)(=O)c1ccccn1)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)OCCCCO2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid?

The InChIKey is IJFGLCKTEWQROT-UWEZRHOMSA-N. The full InChI is InChI=1S/C87H106N14O16S/c1-52(88-9)77(103)94-75(86(3,4)5)83(109)99-49-64-46-72(99)82(108)92-68(44-57-25-31-59-20-12-14-22-61(59)40-57)80(106)93-70(85(111)112)43-55-26-32-65(33-27-55)115-37-17-18-38-116-67-47-71(100(50-67)84(110)76(87(6,7)8)95-78(104)53(2)89-10)73(102)45-62(41-56-24-30-58-19-11-13-21-60(58)39-56)79(105)91-69(81(107)97-118(113,114)74-23-15-16-36-90-74)42-54-28-34-66(35-29-54)117-51-63-48-101(64)98-96-63/h11-16,19-36,39-40,48,52-53,62,64,67-72,75-76,88-89H,17-18,37-38,41-47,49-51H2,1-10H3,(H,91,105)(H,92,108)(H,93,106)(H,94,103)(H,95,104)(H,97,107)(H,111,112)/t52-,53-,62+,64-,67-,68-,69-,70-,71-,72-,75+,76+/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid?

(8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid has a molecular weight of 1635.95 g/mol, XLogP of 6.03, 16 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35R,38S)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-38-(pyridin-2-ylsulfonylcarbamoyl)-2,23,28-trioxa-5,6,7,10,13,16,31,37-octazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,40(44),41,46-octaene-17-carboxylic acid is sourced from PubChem (CID 158715123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).