[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 89240214) has the molecular formula C55H64N4O11S and a molecular weight of 989.20 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name	[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID	89240214
Molecular Formula	C55H64N4O11S
Molecular Weight	989.20 g/mol
Exact Mass	988.43
IUPAC Name	[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES	C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2
InChI	InChI=1S/C55H64N4O11S/c1-10-19-65-49-32(3)50-52(69-30-68-50)46-38(49)24-42-47-45-33(22-31(2)48(63-9)51(45)67-29-64-21-20-62-8)23-41(58(47)7)43(25-56)59(42)44(46)26-66-53(60)40(57-54(61)70-55(4,5)6)28-71-27-39-36-17-13-11-15-34(36)35-16-12-14-18-37(35)39/h10-18,22,39-44,47H,1,19-21,23-24,26-30H2,2-9H3,(H,57,61)/t40-,41+,42?,43+,44+,47+/m1/s1
InChIKey	URPRLADLKZLDTK-IRUJMSSCSA-N
XLogP	8.36
TPSA	159.51 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.20
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 89240214) is [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is URPRLADLKZLDTK-IRUJMSSCSA-N. The full InChI is InChI=1S/C55H64N4O11S/c1-10-19-65-49-32(3)50-52(69-30-68-50)46-38(49)24-42-47-45-33(22-31(2)48(63-9)51(45)67-29-64-21-20-62-8)23-41(58(47)7)43(25-56)59(42)44(46)26-66-53(60)40(57-54(61)70-55(4,5)6)28-71-27-39-36-17-13-11-15-34(36)35-16-12-14-18-37(35)39/h10-18,22,39-44,47H,1,19-21,23-24,26-30H2,2-9H3,(H,57,61)/t40-,41+,42?,43+,44+,47+/m1/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 89240214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).