(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione

C47H70N4O4S2 — CID 159834216

IUPAC(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
SMILESC=CNCCCC(=O)CC(=C/CC(C)(C)C)/C(SCCN)=C(\C)CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)CCCN)c2SCCCN)c1
InChIInChI=1S/C47H70N4O4S2/c1-9-51-23-12-17-41(53)30-36(18-19-46(3,4)5)44(57-25-22-50)33(2)26-42(54)34-14-10-15-35(27-34)43(55)32-38-29-39(47(6,7)8)28-37(31-40(52)16-11-20-48)45(38)56-24-13-21-49/h9-10,14-15,18,27-29,51H,1,11-13,16-17,19-26,30-32,48-50H2,2-8H3/b36-18-,44-33-
InChIKeyNNVSUVHBOLDWMK-XEXXSDQHSA-N
MW819.23 g/mol
LogP9.07
Rot. Bonds27

About (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione

(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione (PubChem CID 159834216) has the molecular formula C47H70N4O4S2 and a molecular weight of 819.23 g/mol. Its IUPAC name is (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione.

Molecular Properties

Compound Name(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
PubChem CID159834216
Molecular FormulaC47H70N4O4S2
Molecular Weight819.23 g/mol
Exact Mass818.48
IUPAC Name(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
SMILESC=CNCCCC(=O)CC(=C/CC(C)(C)C)/C(SCCN)=C(\C)CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)CCCN)c2SCCCN)c1
InChIInChI=1S/C47H70N4O4S2/c1-9-51-23-12-17-41(53)30-36(18-19-46(3,4)5)44(57-25-22-50)33(2)26-42(54)34-14-10-15-35(27-34)43(55)32-38-29-39(47(6,7)8)28-37(31-40(52)16-11-20-48)45(38)56-24-13-21-49/h9-10,14-15,18,27-29,51H,1,11-13,16-17,19-26,30-32,48-50H2,2-8H3/b36-18-,44-33-
InChIKeyNNVSUVHBOLDWMK-XEXXSDQHSA-N
XLogP9.07
TPSA158.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione?
The IUPAC name of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione (CID 159834216) is (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione.
What is the SMILES notation for (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione?
The canonical SMILES for (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione is C=CNCCCC(=O)CC(=C/CC(C)(C)C)/C(SCCN)=C(\C)CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)CCCN)c2SCCCN)c1.
What is the InChIKey of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione?
The InChIKey is NNVSUVHBOLDWMK-XEXXSDQHSA-N. The full InChI is InChI=1S/C47H70N4O4S2/c1-9-51-23-12-17-41(53)30-36(18-19-46(3,4)5)44(57-25-22-50)33(2)26-42(54)34-14-10-15-35(27-34)43(55)32-38-29-39(47(6,7)8)28-37(31-40(52)16-11-20-48)45(38)56-24-13-21-49/h9-10,14-15,18,27-29,51H,1,11-13,16-17,19-26,30-32,48-50H2,2-8H3/b36-18-,44-33-.
What are the key properties of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione?
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione has a molecular weight of 819.23 g/mol, XLogP of 9.07, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione is sourced from PubChem (CID 159834216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).