tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol

C53H89N5O9 — CID 142091148

IUPACtert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol
SMILESC=C/C(=C\C)CCCC.C=CC(C)CCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.CC1CCCCC1.CCCO
InChIInChI=1S/C34H51N5O8.C9H16.C7H14.C3H8O/c1-7-13-24(37-31(44)25-16-12-19-39(25)28(42)21-35-26(40)18-17-22(3)8-2)30(43)32(45)36-20-27(41)38-29(23-14-10-9-11-15-23)33(46)47-34(4,5)6;1-4-7-8-9(5-2)6-3;1-7-5-3-2-4-6-7;1-2-3-4/h8-11,14-15,22,24-25,29-30,43H,2,7,12-13,16-21H2,1,3-6H3,(H,35,40)(H,36,45)(H,37,44)(H,38,41);5-6H,2,4,7-8H2,1,3H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;9-6+;;
InChIKeyJHOQAVAUBHGDPU-FMGLHHFJSA-N
MW940.32 g/mol
LogP7.94
Rot. Bonds22

About tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol

tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol (PubChem CID 142091148) has the molecular formula C53H89N5O9 and a molecular weight of 940.32 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol
PubChem CID142091148
Molecular FormulaC53H89N5O9
Molecular Weight940.32 g/mol
Exact Mass939.67
IUPAC Nametert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol
SMILESC=C/C(=C\C)CCCC.C=CC(C)CCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.CC1CCCCC1.CCCO
InChIInChI=1S/C34H51N5O8.C9H16.C7H14.C3H8O/c1-7-13-24(37-31(44)25-16-12-19-39(25)28(42)21-35-26(40)18-17-22(3)8-2)30(43)32(45)36-20-27(41)38-29(23-14-10-9-11-15-23)33(46)47-34(4,5)6;1-4-7-8-9(5-2)6-3;1-7-5-3-2-4-6-7;1-2-3-4/h8-11,14-15,22,24-25,29-30,43H,2,7,12-13,16-21H2,1,3-6H3,(H,35,40)(H,36,45)(H,37,44)(H,38,41);5-6H,2,4,7-8H2,1,3H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;9-6+;;
InChIKeyJHOQAVAUBHGDPU-FMGLHHFJSA-N
XLogP7.94
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.32
LogP ≤ 57.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol 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 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol?
The IUPAC name of tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol (CID 142091148) is tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol.
What is the SMILES notation for tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol?
The canonical SMILES for tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol is C=C/C(=C\C)CCCC.C=CC(C)CCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.CC1CCCCC1.CCCO.
What is the InChIKey of tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol?
The InChIKey is JHOQAVAUBHGDPU-FMGLHHFJSA-N. The full InChI is InChI=1S/C34H51N5O8.C9H16.C7H14.C3H8O/c1-7-13-24(37-31(44)25-16-12-19-39(25)28(42)21-35-26(40)18-17-22(3)8-2)30(43)32(45)36-20-27(41)38-29(23-14-10-9-11-15-23)33(46)47-34(4,5)6;1-4-7-8-9(5-2)6-3;1-7-5-3-2-4-6-7;1-2-3-4/h8-11,14-15,22,24-25,29-30,43H,2,7,12-13,16-21H2,1,3-6H3,(H,35,40)(H,36,45)(H,37,44)(H,38,41);5-6H,2,4,7-8H2,1,3H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;9-6+;;.
What are the key properties of tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol?
tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol has a molecular weight of 940.32 g/mol, XLogP of 7.94, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol is sourced from PubChem (CID 142091148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).