(8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide

C94H108N16O16S2 — CID 158597991

About (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide

(8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide (PubChem CID 158597991) has the molecular formula C94H108N16O16S2 and a molecular weight of 1782.13 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide
• PubChem CID: 158597991
• Molecular Formula: C94H108N16O16S2
• Molecular Weight: 1782.13 g/mol
• Exact Mass: 1780.76
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide
• 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)c1ccccc1)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)CS(=O)(=O)c3ccccc3)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/C94H108N16O16S2/c1-57(95-9)85(113)100-83(93(3,4)5)91(119)107-52-70-48-79(107)89(117)98-76(45-61-29-35-63-21-17-19-23-65(63)42-61)81(111)47-67(87(115)104-128(123,124)75-27-15-12-16-28-75)41-59-31-37-72(38-32-59)125-54-68-51-110(106-102-68)71-49-80(108(53-71)92(120)84(94(6,7)8)101-86(114)58(2)96-10)90(118)99-78(46-62-30-36-64-22-18-20-24-66(64)43-62)88(116)97-77(82(112)56-127(121,122)74-25-13-11-14-26-74)44-60-33-39-73(40-34-60)126-55-69-50-109(70)105-103-69/h11-40,42-43,50-51,57-58,67,70-71,76-80,83-84,95-96H,41,44-49,52-56H2,1-10H3,(H,97,116)(H,98,117)(H,99,118)(H,100,113)(H,101,114)(H,104,115)/t57-,58-,67+,70-,71-,76-,77-,78-,79-,80-,83+,84+/m0/s1
• InChIKey: PNKNYPXZZNASHO-HAJWJGHASA-N
• XLogP: 6.76
• TPSA: 421.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.13
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide?

The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide (CID 158597991) is (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide.

What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide?

The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide 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)c1ccccc1)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)CS(=O)(=O)c3ccccc3)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)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide?

The InChIKey is PNKNYPXZZNASHO-HAJWJGHASA-N. The full InChI is InChI=1S/C94H108N16O16S2/c1-57(95-9)85(113)100-83(93(3,4)5)91(119)107-52-70-48-79(107)89(117)98-76(45-61-29-35-63-21-17-19-23-65(63)42-61)81(111)47-67(87(115)104-128(123,124)75-27-15-12-16-28-75)41-59-31-37-72(38-32-59)125-54-68-51-110(106-102-68)71-49-80(108(53-71)92(120)84(94(6,7)8)101-86(114)58(2)96-10)90(118)99-78(46-62-30-36-64-22-18-20-24-66(64)43-62)88(116)97-77(82(112)56-127(121,122)74-25-13-11-14-26-74)44-60-33-39-73(40-34-60)126-55-69-50-109(70)105-103-69/h11-40,42-43,50-51,57-58,67,70-71,76-80,83-84,95-96H,41,44-49,52-56H2,1-10H3,(H,97,116)(H,98,117)(H,99,118)(H,100,113)(H,101,114)(H,104,115)/t57-,58-,67+,70-,71-,76-,77-,78-,79-,80-,83+,84+/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide?

(8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide has a molecular weight of 1782.13 g/mol, XLogP of 6.76, 19 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35S,38R)-N-(benzenesulfonyl)-17-[2-(benzenesulfonyl)acetyl]-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-38-carboxamide is sourced from PubChem (CID 158597991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).