[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate

[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 11423268) has the molecular formula C51H53Cl3N4O10S and a molecular weight of 1020.43 g/mol. Its IUPAC name is [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name	[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID	11423268
Molecular Formula	C51H53Cl3N4O10S
Molecular Weight	1020.43 g/mol
Exact Mass	1018.25
IUPAC Name	[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILES	C=CCOc1c(C)c2c(c3c1C[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OCC(Cl)(Cl)Cl)N4C)OCO2
InChI	InChI=1S/C51H53Cl3N4O10S/c1-7-16-63-45-28(3)46-48(68-26-67-46)42-34(45)19-38-43-41-29(17-27(2)44(62-6)47(41)66-25-61-5)18-37(57(43)4)39(20-55)58(38)40(42)21-64-49(59)36(56-50(60)65-24-51(52,53)54)23-69-22-35-32-14-10-8-12-30(32)31-13-9-11-15-33(31)35/h7-15,17,35-40,43H,1,16,18-19,21-26H2,2-6H3,(H,56,60)/t36-,37+,38+,39+,40+,43+/m1/s1
InChIKey	QYMNYUCPWZSRDV-VLIPHYIVSA-N
XLogP	8.91
TPSA	150.28 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	16
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.43
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 11423268) is [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate.

What is the SMILES notation for [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The canonical SMILES for [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate is C=CCOc1c(C)c2c(c3c1C[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OCC(Cl)(Cl)Cl)N4C)OCO2.

What is the InChIKey of [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The InChIKey is QYMNYUCPWZSRDV-VLIPHYIVSA-N. The full InChI is InChI=1S/C51H53Cl3N4O10S/c1-7-16-63-45-28(3)46-48(68-26-67-46)42-34(45)19-38-43-41-29(17-27(2)44(62-6)47(41)66-25-61-5)18-37(57(43)4)39(20-55)58(38)40(42)21-64-49(59)36(56-50(60)65-24-51(52,53)54)23-69-22-35-32-14-10-8-12-30(32)31-13-9-11-15-33(31)35/h7-15,17,35-40,43H,1,16,18-19,21-26H2,2-6H3,(H,56,60)/t36-,37+,38+,39+,40+,43+/m1/s1.

What are the key properties of [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate?

Where does this data come from?

All data for [(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-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-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 11423268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).