(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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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

C86H106N14O16S — CID 90142843

IUPAC(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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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](Cc3ccc(-c4ccccc4)cc3)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(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C86H106N14O16S/c1-51(87-9)75(101)93-73(85(3,4)5)82(108)98-48-62-45-71(98)80(106)91-68(44-56-24-31-58-20-14-15-21-60(58)40-56)78(104)92-70(84(110)111)43-55-25-32-63(33-26-55)114-38-16-17-39-115-65-46-72(99(49-65)83(109)74(86(6,7)8)94-76(102)52(2)88-10)81(107)90-67(41-53-22-29-59(30-23-53)57-18-12-11-13-19-57)77(103)89-69(79(105)96-117(112,113)66-36-37-66)42-54-27-34-64(35-28-54)116-50-61-47-100(62)97-95-61/h11-35,40,47,51-52,62,65-74,87-88H,36-39,41-46,48-50H2,1-10H3,(H,89,103)(H,90,107)(H,91,106)(H,92,104)(H,93,101)(H,94,102)(H,96,105)(H,110,111)/b17-16-/t51-,52-,62-,65-,67-,68-,69-,70-,71-,72-,73+,74+/m0/s1
InChIKeyILRUUOZOOPBTDH-XNGZHNLISA-N
MW1623.94 g/mol
LogP4.93
Rot. Bonds17

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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 90142843) has the molecular formula C86H106N14O16S and a molecular weight of 1623.94 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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 CID90142843
Molecular FormulaC86H106N14O16S
Molecular Weight1623.94 g/mol
Exact Mass1622.76
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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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](Cc3ccc(-c4ccccc4)cc3)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(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C86H106N14O16S/c1-51(87-9)75(101)93-73(85(3,4)5)82(108)98-48-62-45-71(98)80(106)91-68(44-56-24-31-58-20-14-15-21-60(58)40-56)78(104)92-70(84(110)111)43-55-25-32-63(33-26-55)114-38-16-17-39-115-65-46-72(99(49-65)83(109)74(86(6,7)8)94-76(102)52(2)88-10)81(107)90-67(41-53-22-29-59(30-23-53)57-18-12-11-13-19-57)77(103)89-69(79(105)96-117(112,113)66-36-37-66)42-54-27-34-64(35-28-54)116-50-61-47-100(62)97-95-61/h11-35,40,47,51-52,62,65-74,87-88H,36-39,41-46,48-50H2,1-10H3,(H,89,103)(H,90,107)(H,91,106)(H,92,104)(H,93,101)(H,94,102)(H,96,105)(H,110,111)/b17-16-/t51-,52-,62-,65-,67-,68-,69-,70-,71-,72-,73+,74+/m0/s1
InChIKeyILRUUOZOOPBTDH-XNGZHNLISA-N
XLogP4.93
TPSA398.22 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.94
LogP ≤ 54.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 90142843) 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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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](Cc3ccc(-c4ccccc4)cc3)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(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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 ILRUUOZOOPBTDH-XNGZHNLISA-N. The full InChI is InChI=1S/C86H106N14O16S/c1-51(87-9)75(101)93-73(85(3,4)5)82(108)98-48-62-45-71(98)80(106)91-68(44-56-24-31-58-20-14-15-21-60(58)40-56)78(104)92-70(84(110)111)43-55-25-32-63(33-26-55)114-38-16-17-39-115-65-46-72(99(49-65)83(109)74(86(6,7)8)94-76(102)52(2)88-10)81(107)90-67(41-53-22-29-59(30-23-53)57-18-12-11-13-19-57)77(103)89-69(79(105)96-117(112,113)66-36-37-66)42-54-27-34-64(35-28-54)116-50-61-47-100(62)97-95-61/h11-35,40,47,51-52,62,65-74,87-88H,36-39,41-46,48-50H2,1-10H3,(H,89,103)(H,90,107)(H,91,106)(H,92,104)(H,93,101)(H,94,102)(H,96,105)(H,110,111)/b17-16-/t51-,52-,62-,65-,67-,68-,69-,70-,71-,72-,73+,74+/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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 1623.94 g/mol, XLogP of 4.93, 17 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]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-35-[(4-phenylphenyl)methyl]-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 90142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).