N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide

C56H63FN4O9Si — CID 167335856

IUPACN-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
SMILESC=CCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)cc(N(Cc5ccc(OC)cc5)C(=O)CN5CCCC5)c4OCc4ccccc4)C[C@H]3C[C@@H]12
InChIInChI=1S/C56H63FN4O9Si/c1-8-25-58-48-41-29-38-28-40-42(57)30-43(61(44(62)32-60-26-15-16-27-60)31-35-21-23-39(66-5)24-22-35)50(67-33-36-17-11-9-12-18-36)46(40)49(63)45(38)52(64)56(41,70-71(6,7)55(2,3)4)53(65)47-51(48)69-59-54(47)68-34-37-19-13-10-14-20-37/h8-14,17-24,30,38,41,48,58,63H,1,15-16,25-29,31-34H2,2-7H3/t38-,41-,48-,56-/m0/s1
InChIKeyJKQXCOIQWTXKMX-CFVNKFCVSA-N
MW983.22 g/mol
LogP10.11
Rot. Bonds17

About N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide

N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 167335856) has the molecular formula C56H63FN4O9Si and a molecular weight of 983.22 g/mol. Its IUPAC name is N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
PubChem CID167335856
Molecular FormulaC56H63FN4O9Si
Molecular Weight983.22 g/mol
Exact Mass982.43
IUPAC NameN-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
SMILESC=CCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)cc(N(Cc5ccc(OC)cc5)C(=O)CN5CCCC5)c4OCc4ccccc4)C[C@H]3C[C@@H]12
InChIInChI=1S/C56H63FN4O9Si/c1-8-25-58-48-41-29-38-28-40-42(57)30-43(61(44(62)32-60-26-15-16-27-60)31-35-21-23-39(66-5)24-22-35)50(67-33-36-17-11-9-12-18-36)46(40)49(63)45(38)52(64)56(41,70-71(6,7)55(2,3)4)53(65)47-51(48)69-59-54(47)68-34-37-19-13-10-14-20-37/h8-14,17-24,30,38,41,48,58,63H,1,15-16,25-29,31-34H2,2-7H3/t38-,41-,48-,56-/m0/s1
InChIKeyJKQXCOIQWTXKMX-CFVNKFCVSA-N
XLogP10.11
TPSA152.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.22
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide (CID 167335856) is N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide is C=CCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)cc(N(Cc5ccc(OC)cc5)C(=O)CN5CCCC5)c4OCc4ccccc4)C[C@H]3C[C@@H]12.
What is the InChIKey of N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is JKQXCOIQWTXKMX-CFVNKFCVSA-N. The full InChI is InChI=1S/C56H63FN4O9Si/c1-8-25-58-48-41-29-38-28-40-42(57)30-43(61(44(62)32-60-26-15-16-27-60)31-35-21-23-39(66-5)24-22-35)50(67-33-36-17-11-9-12-18-36)46(40)49(63)45(38)52(64)56(41,70-71(6,7)55(2,3)4)53(65)47-51(48)69-59-54(47)68-34-37-19-13-10-14-20-37/h8-14,17-24,30,38,41,48,58,63H,1,15-16,25-29,31-34H2,2-7H3/t38-,41-,48-,56-/m0/s1.
What are the key properties of N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide?
N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 983.22 g/mol, XLogP of 10.11, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-fluoro-14-hydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-4-(prop-2-enylamino)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-17-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 167335856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).