[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C50H68ClN3O8S2 — CID 90131131

IUPAC[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C50H68ClN3O8S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(56)61-38-49(2,3)46(58)47(59)53-33-32-43(55)52-34-36-63-64-37-35-54-48(60)50(4,5)62-42-30-26-40(27-31-42)45(57)39-24-28-41(51)29-25-39/h7-8,10-11,13-14,16-17,19-20,24-31,46,58H,6,9,12,15,18,21-23,32-38H2,1-5H3,(H,52,55)(H,53,59)(H,54,60)/b8-7-,11-10-,14-13-,17-16-,20-19-/t46-/m0/s1
InChIKeyKMHRUVYPJTYDHW-QLSNIRLASA-N
MW938.69 g/mol
LogP9.70
Rot. Bonds32

About [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90131131) has the molecular formula C50H68ClN3O8S2 and a molecular weight of 938.69 g/mol. Its IUPAC name is [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID90131131
Molecular FormulaC50H68ClN3O8S2
Molecular Weight938.69 g/mol
Exact Mass937.41
IUPAC Name[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C50H68ClN3O8S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(56)61-38-49(2,3)46(58)47(59)53-33-32-43(55)52-34-36-63-64-37-35-54-48(60)50(4,5)62-42-30-26-40(27-31-42)45(57)39-24-28-41(51)29-25-39/h7-8,10-11,13-14,16-17,19-20,24-31,46,58H,6,9,12,15,18,21-23,32-38H2,1-5H3,(H,52,55)(H,53,59)(H,54,60)/b8-7-,11-10-,14-13-,17-16-,20-19-/t46-/m0/s1
InChIKeyKMHRUVYPJTYDHW-QLSNIRLASA-N
XLogP9.70
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.69
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90131131) is [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is KMHRUVYPJTYDHW-QLSNIRLASA-N. The full InChI is InChI=1S/C50H68ClN3O8S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(56)61-38-49(2,3)46(58)47(59)53-33-32-43(55)52-34-36-63-64-37-35-54-48(60)50(4,5)62-42-30-26-40(27-31-42)45(57)39-24-28-41(51)29-25-39/h7-8,10-11,13-14,16-17,19-20,24-31,46,58H,6,9,12,15,18,21-23,32-38H2,1-5H3,(H,52,55)(H,53,59)(H,54,60)/b8-7-,11-10-,14-13-,17-16-,20-19-/t46-/m0/s1.
What are the key properties of [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 938.69 g/mol, XLogP of 9.70, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90131131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).