(8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid

C85H104N16O17S — CID 159043396

About (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid

(8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid (PubChem CID 159043396) has the molecular formula C85H104N16O17S and a molecular weight of 1653.93 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid
• PubChem CID: 159043396
• Molecular Formula: C85H104N16O17S
• Molecular Weight: 1653.93 g/mol
• Exact Mass: 1652.75
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)NS(=O)(=O)CCCC(=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@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C85H104N16O17S/c1-49(86-9)75(105)91-73(84(3,4)5)81(111)98-45-62-41-69(98)79(109)88-66(38-53-21-27-55-16-11-13-18-57(55)35-53)71(102)40-59(77(107)95-119(115,116)33-15-20-72(103)104)34-51-23-29-64(30-24-51)117-47-60-44-101(97-93-60)63-42-70(99(46-63)82(112)74(85(6,7)8)92-76(106)50(2)87-10)80(110)89-67(39-54-22-28-56-17-12-14-19-58(56)36-54)78(108)90-68(83(113)114)37-52-25-31-65(32-26-52)118-48-61-43-100(62)96-94-61/h11-14,16-19,21-32,35-36,43-44,49-50,59,62-63,66-70,73-74,86-87H,15,20,33-34,37-42,45-48H2,1-10H3,(H,88,109)(H,89,110)(H,90,108)(H,91,105)(H,92,106)(H,95,107)(H,103,104)(H,113,114)/t49-,50-,59+,62-,63-,66-,67-,68-,69-,70-,73+,74+/m0/s1
• InChIKey: JWIXTBVXNHBYEP-APDYVSPPSA-N
• XLogP: 4.61
• TPSA: 444.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.93
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid?

The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid (CID 159043396) is (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)NS(=O)(=O)CCCC(=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@@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,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid?

The InChIKey is JWIXTBVXNHBYEP-APDYVSPPSA-N. The full InChI is InChI=1S/C85H104N16O17S/c1-49(86-9)75(105)91-73(84(3,4)5)81(111)98-45-62-41-69(98)79(109)88-66(38-53-21-27-55-16-11-13-18-57(55)35-53)71(102)40-59(77(107)95-119(115,116)33-15-20-72(103)104)34-51-23-29-64(30-24-51)117-47-60-44-101(97-93-60)63-42-70(99(46-63)82(112)74(85(6,7)8)92-76(106)50(2)87-10)80(110)89-67(39-54-22-28-56-17-12-14-19-58(56)36-54)78(108)90-68(83(113)114)37-52-25-31-65(32-26-52)118-48-61-43-100(62)96-94-61/h11-14,16-19,21-32,35-36,43-44,49-50,59,62-63,66-70,73-74,86-87H,15,20,33-34,37-42,45-48H2,1-10H3,(H,88,109)(H,89,110)(H,90,108)(H,91,105)(H,92,106)(H,95,107)(H,103,104)(H,113,114)/t49-,50-,59+,62-,63-,66-,67-,68-,69-,70-,73+,74+/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid?

(8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid has a molecular weight of 1653.93 g/mol, XLogP of 4.61, 19 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35S,38R)-38-(3-carboxypropylsulfonylcarbamoyl)-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-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[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-carboxylic acid is sourced from PubChem (CID 159043396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).