tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid

C36H51N5O11 — CID 69335571

IUPACtert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid
SMILESCN(CCO)C(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CN(C(=O)O)C(C)(C)C)C(=O)N1
InChIInChI=1S/C36H51N5O11/c1-35(2,3)41(34(50)51)19-24(43)18-26-31(47)38-27(32(48)40(7)12-13-42)17-23-15-21(9-11-29(23)45)20-8-10-28(44)22(14-20)16-25(30(46)37-26)39-33(49)52-36(4,5)6/h8-11,14-15,24-27,42-45H,12-13,16-19H2,1-7H3,(H,37,46)(H,38,47)(H,39,49)(H,50,51)/t24-,25+,26+,27+/m1/s1
InChIKeyNSGASSSCLPNWBD-WKAQUBQDSA-N
MW729.83 g/mol
LogP1.71
Rot. Bonds8

About tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid

tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid (PubChem CID 69335571) has the molecular formula C36H51N5O11 and a molecular weight of 729.83 g/mol. Its IUPAC name is tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid
PubChem CID69335571
Molecular FormulaC36H51N5O11
Molecular Weight729.83 g/mol
Exact Mass729.36
IUPAC Nametert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid
SMILESCN(CCO)C(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CN(C(=O)O)C(C)(C)C)C(=O)N1
InChIInChI=1S/C36H51N5O11/c1-35(2,3)41(34(50)51)19-24(43)18-26-31(47)38-27(32(48)40(7)12-13-42)17-23-15-21(9-11-29(23)45)20-8-10-28(44)22(14-20)16-25(30(46)37-26)39-33(49)52-36(4,5)6/h8-11,14-15,24-27,42-45H,12-13,16-19H2,1-7H3,(H,37,46)(H,38,47)(H,39,49)(H,50,51)/t24-,25+,26+,27+/m1/s1
InChIKeyNSGASSSCLPNWBD-WKAQUBQDSA-N
XLogP1.71
TPSA238.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 51.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid (CID 69335571) is tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid is CN(CCO)C(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CN(C(=O)O)C(C)(C)C)C(=O)N1.
What is the InChIKey of tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid?
The InChIKey is NSGASSSCLPNWBD-WKAQUBQDSA-N. The full InChI is InChI=1S/C36H51N5O11/c1-35(2,3)41(34(50)51)19-24(43)18-26-31(47)38-27(32(48)40(7)12-13-42)17-23-15-21(9-11-29(23)45)20-8-10-28(44)22(14-20)16-25(30(46)37-26)39-33(49)52-36(4,5)6/h8-11,14-15,24-27,42-45H,12-13,16-19H2,1-7H3,(H,37,46)(H,38,47)(H,39,49)(H,50,51)/t24-,25+,26+,27+/m1/s1.
What are the key properties of tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid?
tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid has a molecular weight of 729.83 g/mol, XLogP of 1.71, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]-2-hydroxypropyl]carbamic acid is sourced from PubChem (CID 69335571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).