(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide

C67H77FI2N16O11 — CID 174104839

IUPAC(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
SMILESCNN1C(=O)[C@H](Cc2cncn2I)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(I)cc23)NC(=O)[C@@H](C)N(N)C(=O)CCC2CCN(CC2)C(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)C2CCCN2C(=O)[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C67H77FI2N16O11/c1-37-61(90)80-54(28-43-33-76-51-18-14-45(69)30-49(43)51)63(92)81-53(27-42-32-75-50-17-13-44(68)29-48(42)50)62(91)77-35-58(87)78-55(31-46-34-74-36-84(46)70)66(95)86(73-2)57(26-40-8-15-47(97-3)16-9-40)67(96)83-22-4-5-56(83)64(93)79-52(60(71)89)25-39-6-11-41(12-7-39)65(94)82-23-20-38(21-24-82)10-19-59(88)85(37)72/h6-9,11-18,29-30,32-34,36-38,52-57,73,75-76H,4-5,10,19-28,31,35,72H2,1-3H3,(H2,71,89)(H,77,91)(H,78,87)(H,79,93)(H,80,90)(H,81,92)/t37-,52+,53+,54+,55+,56?,57-/m1/s1
InChIKeyPQTFUVUHBQMQOY-ZETBKRLKSA-N
MW1555.26 g/mol
LogP2.91
Rot. Bonds11

About (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide

(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide (PubChem CID 174104839) has the molecular formula C67H77FI2N16O11 and a molecular weight of 1555.26 g/mol. Its IUPAC name is (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide.

Molecular Properties

Compound Name(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
PubChem CID174104839
Molecular FormulaC67H77FI2N16O11
Molecular Weight1555.26 g/mol
Exact Mass1554.40
IUPAC Name(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
SMILESCNN1C(=O)[C@H](Cc2cncn2I)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(I)cc23)NC(=O)[C@@H](C)N(N)C(=O)CCC2CCN(CC2)C(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)C2CCCN2C(=O)[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C67H77FI2N16O11/c1-37-61(90)80-54(28-43-33-76-51-18-14-45(69)30-49(43)51)63(92)81-53(27-42-32-75-50-17-13-44(68)29-48(42)50)62(91)77-35-58(87)78-55(31-46-34-74-36-84(46)70)66(95)86(73-2)57(26-40-8-15-47(97-3)16-9-40)67(96)83-22-4-5-56(83)64(93)79-52(60(71)89)25-39-6-11-41(12-7-39)65(94)82-23-20-38(21-24-82)10-19-59(88)85(37)72/h6-9,11-18,29-30,32-34,36-38,52-57,73,75-76H,4-5,10,19-28,31,35,72H2,1-3H3,(H2,71,89)(H,77,91)(H,78,87)(H,79,93)(H,80,90)(H,81,92)/t37-,52+,53+,54+,55+,56?,57-/m1/s1
InChIKeyPQTFUVUHBQMQOY-ZETBKRLKSA-N
XLogP2.91
TPSA366.51 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.26
LogP ≤ 52.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The IUPAC name of (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide (CID 174104839) is (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide.
What is the SMILES notation for (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The canonical SMILES for (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide is CNN1C(=O)[C@H](Cc2cncn2I)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(I)cc23)NC(=O)[C@@H](C)N(N)C(=O)CCC2CCN(CC2)C(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)C2CCCN2C(=O)[C@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The InChIKey is PQTFUVUHBQMQOY-ZETBKRLKSA-N. The full InChI is InChI=1S/C67H77FI2N16O11/c1-37-61(90)80-54(28-43-33-76-51-18-14-45(69)30-49(43)51)63(92)81-53(27-42-32-75-50-17-13-44(68)29-48(42)50)62(91)77-35-58(87)78-55(31-46-34-74-36-84(46)70)66(95)86(73-2)57(26-40-8-15-47(97-3)16-9-40)67(96)83-22-4-5-56(83)64(93)79-52(60(71)89)25-39-6-11-41(12-7-39)65(94)82-23-20-38(21-24-82)10-19-59(88)85(37)72/h6-9,11-18,29-30,32-34,36-38,52-57,73,75-76H,4-5,10,19-28,31,35,72H2,1-3H3,(H2,71,89)(H,77,91)(H,78,87)(H,79,93)(H,80,90)(H,81,92)/t37-,52+,53+,54+,55+,56?,57-/m1/s1.
What are the key properties of (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
(8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide has a molecular weight of 1555.26 g/mol, XLogP of 2.91, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17R,20S,26S,29S,32R)-33-amino-26-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(3-iodoimidazol-4-yl)methyl]-29-[(5-iodo-1H-indol-3-yl)methyl]-17-[(4-methoxyphenyl)methyl]-32-methyl-18-(methylamino)-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide is sourced from PubChem (CID 174104839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).