2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate

C52H88N10O4S2 — CID 162078270

IUPAC2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate
SMILESC=C.C=C(CCc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCN=C(N)N)c2SCCN)c1)/C(SCCN)=C(\C=C\C(C)(C)C)CC(=O)[C@@H](N)CCCN=C(N)N.CC.O
InChIInChI=1S/C48H76N10O3S2.C2H6.C2H4.H2O/c1-31(43(62-23-19-49)34(17-18-47(2,3)4)28-41(60)38(51)13-9-21-57-45(53)54)15-16-32-11-8-12-33(25-32)40(59)29-35-26-37(48(5,6)7)27-36(44(35)63-24-20-50)30-42(61)39(52)14-10-22-58-46(55)56;2*1-2;/h8,11-12,17-18,25-27,38-39H,1,9-10,13-16,19-24,28-30,49-52H2,2-7H3,(H4,53,54,57)(H4,55,56,58);1-2H3;1-2H2;1H2/b18-17+,43-34-;;;/t38-,39-;;;/m0.../s1
InChIKeyYOJXAOITFBKSAB-CAWSMKPNSA-N
MW981.48 g/mol
LogP6.33
Rot. Bonds28

About 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate

2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate (PubChem CID 162078270) has the molecular formula C52H88N10O4S2 and a molecular weight of 981.48 g/mol. Its IUPAC name is 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate.

Molecular Properties

Compound Name2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate
PubChem CID162078270
Molecular FormulaC52H88N10O4S2
Molecular Weight981.48 g/mol
Exact Mass980.64
IUPAC Name2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate
SMILESC=C.C=C(CCc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCN=C(N)N)c2SCCN)c1)/C(SCCN)=C(\C=C\C(C)(C)C)CC(=O)[C@@H](N)CCCN=C(N)N.CC.O
InChIInChI=1S/C48H76N10O3S2.C2H6.C2H4.H2O/c1-31(43(62-23-19-49)34(17-18-47(2,3)4)28-41(60)38(51)13-9-21-57-45(53)54)15-16-32-11-8-12-33(25-32)40(59)29-35-26-37(48(5,6)7)27-36(44(35)63-24-20-50)30-42(61)39(52)14-10-22-58-46(55)56;2*1-2;/h8,11-12,17-18,25-27,38-39H,1,9-10,13-16,19-24,28-30,49-52H2,2-7H3,(H4,53,54,57)(H4,55,56,58);1-2H3;1-2H2;1H2/b18-17+,43-34-;;;/t38-,39-;;;/m0.../s1
InChIKeyYOJXAOITFBKSAB-CAWSMKPNSA-N
XLogP6.33
TPSA315.59 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.48
LogP ≤ 56.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate with MolForge

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Related Compounds

(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
2-[(4S)-4-amino-6-[3-[2-[3-[2-[3-[(3S)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine
CID 157938558
6-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(6-amino-2-oxohexyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one;8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide;8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
CID 159716070
(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
5-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]pentan-2-one
CID 157177683
(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
CID 157177685
(6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
CID 157177686
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one
CID 158292924
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one
CID 158292925
8-[3-[2-[3-[2-[3-(8-Amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
CID 159280842
6-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(6-amino-2-oxohexyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one
CID 159716071
8-[2-(2-Aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
CID 159716072

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate?
The IUPAC name of 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate (CID 162078270) is 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate.
What is the SMILES notation for 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate?
The canonical SMILES for 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate is C=C.C=C(CCc1cccc(C(=O)Cc2cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CCCN=C(N)N)c2SCCN)c1)/C(SCCN)=C(\C=C\C(C)(C)C)CC(=O)[C@@H](N)CCCN=C(N)N.CC.O.
What is the InChIKey of 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate?
The InChIKey is YOJXAOITFBKSAB-CAWSMKPNSA-N. The full InChI is InChI=1S/C48H76N10O3S2.C2H6.C2H4.H2O/c1-31(43(62-23-19-49)34(17-18-47(2,3)4)28-41(60)38(51)13-9-21-57-45(53)54)15-16-32-11-8-12-33(25-32)40(59)29-35-26-37(48(5,6)7)27-36(44(35)63-24-20-50)30-42(61)39(52)14-10-22-58-46(55)56;2*1-2;/h8,11-12,17-18,25-27,38-39H,1,9-10,13-16,19-24,28-30,49-52H2,2-7H3,(H4,53,54,57)(H4,55,56,58);1-2H3;1-2H2;1H2/b18-17+,43-34-;;;/t38-,39-;;;/m0.../s1.
What are the key properties of 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate?
2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate has a molecular weight of 981.48 g/mol, XLogP of 6.33, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate is sourced from PubChem (CID 162078270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).