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

C45H66N4O4S2 — CID 157184353

IUPAC(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
SMILESC=NCCCC(=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)c2SCCN)c1
InChIInChI=1S/C45H66N4O4S2/c1-31(42(54-22-19-47)34(16-17-44(2,3)4)28-39(51)15-11-21-49-8)24-40(52)32-12-9-13-33(25-32)41(53)30-36-27-37(45(5,6)7)26-35(43(36)55-23-20-48)29-38(50)14-10-18-46/h9,12-13,16,25-27H,8,10-11,14-15,17-24,28-30,46-48H2,1-7H3/b34-16-,42-31-
InChIKeyAOYDLIDKAGJNMT-QGOVLUPJSA-N
MW791.18 g/mol
LogP8.65
Rot. Bonds25

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

(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione (PubChem CID 157184353) has the molecular formula C45H66N4O4S2 and a molecular weight of 791.18 g/mol. Its IUPAC name is (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione.

Molecular Properties

Compound Name(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
PubChem CID157184353
Molecular FormulaC45H66N4O4S2
Molecular Weight791.18 g/mol
Exact Mass790.45
IUPAC Name(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
SMILESC=NCCCC(=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)c2SCCN)c1
InChIInChI=1S/C45H66N4O4S2/c1-31(42(54-22-19-47)34(16-17-44(2,3)4)28-39(51)15-11-21-49-8)24-40(52)32-12-9-13-33(25-32)41(53)30-36-27-37(45(5,6)7)26-35(43(36)55-23-20-48)29-38(50)14-10-18-46/h9,12-13,16,25-27H,8,10-11,14-15,17-24,28-30,46-48H2,1-7H3/b34-16-,42-31-
InChIKeyAOYDLIDKAGJNMT-QGOVLUPJSA-N
XLogP8.65
TPSA158.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.18
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione?
The IUPAC name of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione (CID 157184353) is (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione.
What is the SMILES notation for (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione?
The canonical SMILES for (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione is C=NCCCC(=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)c2SCCN)c1.
What is the InChIKey of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione?
The InChIKey is AOYDLIDKAGJNMT-QGOVLUPJSA-N. The full InChI is InChI=1S/C45H66N4O4S2/c1-31(42(54-22-19-47)34(16-17-44(2,3)4)28-39(51)15-11-21-49-8)24-40(52)32-12-9-13-33(25-32)41(53)30-36-27-37(45(5,6)7)26-35(43(36)55-23-20-48)29-38(50)14-10-18-46/h9,12-13,16,25-27H,8,10-11,14-15,17-24,28-30,46-48H2,1-7H3/b34-16-,42-31-.
What are the key properties of (Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione?
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione has a molecular weight of 791.18 g/mol, XLogP of 8.65, 25 rotatable bonds, 3 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-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione is sourced from PubChem (CID 157184353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).