(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid

C74H98N14O16S — CID 90142836

About (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid

(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid (PubChem CID 90142836) has the molecular formula C74H98N14O16S and a molecular weight of 1471.75 g/mol. Its IUPAC name is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid
• PubChem CID: 90142836
• Molecular Formula: C74H98N14O16S
• Molecular Weight: 1471.75 g/mol
• Exact Mass: 1470.70
• IUPAC Name: (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-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](C)C(=O)N[C@H](C(=O)NS(=O)(=O)C1CC1)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)OC/C=C\CO2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C74H98N14O16S/c1-42(75-10)63(89)81-61(73(4,5)6)70(96)86-39-51-36-59(86)69(95)79-56(35-47-18-23-48-16-12-13-17-49(48)32-47)66(92)80-58(72(98)99)34-46-19-24-52(25-20-46)102-30-14-15-31-103-54-37-60(87(40-54)71(97)62(74(7,8)9)82-64(90)43(2)76-11)68(94)77-44(3)65(91)78-57(67(93)84-105(100,101)55-28-29-55)33-45-21-26-53(27-22-45)104-41-50-38-88(51)85-83-50/h12-27,32,38,42-44,51,54-62,75-76H,28-31,33-37,39-41H2,1-11H3,(H,77,94)(H,78,91)(H,79,95)(H,80,92)(H,81,89)(H,82,90)(H,84,93)(H,98,99)/b15-14-/t42-,43-,44-,51-,54-,56-,57-,58-,59-,60-,61+,62+/m0/s1
• InChIKey: HLAAELNLTKFSSQ-GWPZPZOOSA-N
• XLogP: 2.04
• TPSA: 398.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.75
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The IUPAC name of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid (CID 90142836) is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-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](C)C(=O)N[C@H](C(=O)NS(=O)(=O)C1CC1)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)OC/C=C\CO2)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,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The InChIKey is HLAAELNLTKFSSQ-GWPZPZOOSA-N. The full InChI is InChI=1S/C74H98N14O16S/c1-42(75-10)63(89)81-61(73(4,5)6)70(96)86-39-51-36-59(86)69(95)79-56(35-47-18-23-48-16-12-13-17-49(48)32-47)66(92)80-58(72(98)99)34-46-19-24-52(25-20-46)102-30-14-15-31-103-54-37-60(87(40-54)71(97)62(74(7,8)9)82-64(90)43(2)76-11)68(94)77-44(3)65(91)78-57(67(93)84-105(100,101)55-28-29-55)33-45-21-26-53(27-22-45)104-41-50-38-88(51)85-83-50/h12-27,32,38,42-44,51,54-62,75-76H,28-31,33-37,39-41H2,1-11H3,(H,77,94)(H,78,91)(H,79,95)(H,80,92)(H,81,89)(H,82,90)(H,84,93)(H,98,99)/b15-14-/t42-,43-,44-,51-,54-,56-,57-,58-,59-,60-,61+,62+/m0/s1.

What are the key properties of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid has a molecular weight of 1471.75 g/mol, XLogP of 2.04, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-methyl-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid is sourced from PubChem (CID 90142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).