(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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

C82H100N14O17S — CID 90142791

IUPAC(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@H](NC(=O)[C@H](C)NC)[C@@H](C)O)C1)C(C)(C)C
InChIInChI=1S/C82H100N14O17S/c1-47(83-7)72(98)89-70(49(3)97)79(105)95-45-62-42-69(95)78(104)87-64(39-52-19-25-54-15-9-11-17-56(54)35-52)74(100)85-66(76(102)92-114(109,110)63-31-32-63)37-50-23-29-61(30-24-50)113-46-58-43-96(93-91-58)59-41-68(94(44-59)80(106)71(82(4,5)6)90-73(99)48(2)84-8)77(103)86-65(40-53-20-26-55-16-10-12-18-57(55)36-53)75(101)88-67(81(107)108)38-51-21-27-60(28-22-51)111-33-13-14-34-112-62/h9-30,35-36,43,47-49,59,62-71,83-84,97H,31-34,37-42,44-46H2,1-8H3,(H,85,100)(H,86,103)(H,87,104)(H,88,101)(H,89,98)(H,90,99)(H,92,102)(H,107,108)/b14-13-/t47-,48-,49+,59-,62-,64-,65-,66-,67-,68-,69-,70+,71+/m0/s1
InChIKeyUXJAONJFVGQMIZ-QSEGXJCXSA-N
MW1585.85 g/mol
LogP2.76
Rot. Bonds17

About (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 90142791) has the molecular formula C82H100N14O17S and a molecular weight of 1585.85 g/mol. Its IUPAC name is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 CID90142791
Molecular FormulaC82H100N14O17S
Molecular Weight1585.85 g/mol
Exact Mass1584.71
IUPAC Name(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@H](NC(=O)[C@H](C)NC)[C@@H](C)O)C1)C(C)(C)C
InChIInChI=1S/C82H100N14O17S/c1-47(83-7)72(98)89-70(49(3)97)79(105)95-45-62-42-69(95)78(104)87-64(39-52-19-25-54-15-9-11-17-56(54)35-52)74(100)85-66(76(102)92-114(109,110)63-31-32-63)37-50-23-29-61(30-24-50)113-46-58-43-96(93-91-58)59-41-68(94(44-59)80(106)71(82(4,5)6)90-73(99)48(2)84-8)77(103)86-65(40-53-20-26-55-16-10-12-18-57(55)36-53)75(101)88-67(81(107)108)38-51-21-27-60(28-22-51)111-33-13-14-34-112-62/h9-30,35-36,43,47-49,59,62-71,83-84,97H,31-34,37-42,44-46H2,1-8H3,(H,85,100)(H,86,103)(H,87,104)(H,88,101)(H,89,98)(H,90,99)(H,92,102)(H,107,108)/b14-13-/t47-,48-,49+,59-,62-,64-,65-,66-,67-,68-,69-,70+,71+/m0/s1
InChIKeyUXJAONJFVGQMIZ-QSEGXJCXSA-N
XLogP2.76
TPSA418.45 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.85
LogP ≤ 52.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 90142791) is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@H](NC(=O)[C@H](C)NC)[C@@H](C)O)C1)C(C)(C)C.
What is the InChIKey of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 UXJAONJFVGQMIZ-QSEGXJCXSA-N. The full InChI is InChI=1S/C82H100N14O17S/c1-47(83-7)72(98)89-70(49(3)97)79(105)95-45-62-42-69(95)78(104)87-64(39-52-19-25-54-15-9-11-17-56(54)35-52)74(100)85-66(76(102)92-114(109,110)63-31-32-63)37-50-23-29-61(30-24-50)113-46-58-43-96(93-91-58)59-41-68(94(44-59)80(106)71(82(4,5)6)90-73(99)48(2)84-8)77(103)86-65(40-53-20-26-55-16-10-12-18-57(55)36-53)75(101)88-67(81(107)108)38-51-21-27-60(28-22-51)111-33-13-14-34-112-62/h9-30,35-36,43,47-49,59,62-71,83-84,97H,31-34,37-42,44-46H2,1-8H3,(H,85,100)(H,86,103)(H,87,104)(H,88,101)(H,89,98)(H,90,99)(H,92,102)(H,107,108)/b14-13-/t47-,48-,49+,59-,62-,64-,65-,66-,67-,68-,69-,70+,71+/m0/s1.
What are the key properties of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 1585.85 g/mol, XLogP of 2.76, 17 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-31-[(2R,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(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 90142791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).