2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane

C40H69N9O14S2-2 — CID 90747977

IUPAC2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane
SMILESCC.CNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])C(=O)NCC(C)=O)C(=O)NCC(C)=O
InChIInChI=1S/C38H65N9O14S2.C2H6/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57;1-2/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59);1-2H3/p-2
InChIKeyOQHKJIRRVADPHK-UHFFFAOYSA-L
MW964.17 g/mol
LogP-4.47
Rot. Bonds37

About 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane

2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane (PubChem CID 90747977) has the molecular formula C40H69N9O14S2-2 and a molecular weight of 964.17 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane.

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane
PubChem CID90747977
Molecular FormulaC40H69N9O14S2-2
Molecular Weight964.17 g/mol
Exact Mass963.44
IUPAC Name2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane
SMILESCC.CNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])C(=O)NCC(C)=O)C(=O)NCC(C)=O
InChIInChI=1S/C38H65N9O14S2.C2H6/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57;1-2/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59);1-2H3/p-2
InChIKeyOQHKJIRRVADPHK-UHFFFAOYSA-L
XLogP-4.47
TPSA336.02 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.17
LogP ≤ 5-4.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane?
The IUPAC name of 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane (CID 90747977) is 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane.
What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane?
The canonical SMILES for 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane is CC.CNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])C(=O)NCC(C)=O)C(=O)NCC(C)=O.
What is the InChIKey of 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane?
The InChIKey is OQHKJIRRVADPHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H65N9O14S2.C2H6/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57;1-2/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59);1-2H3/p-2.
What are the key properties of 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane?
2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane has a molecular weight of 964.17 g/mol, XLogP of -4.47, 37 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane is sourced from PubChem (CID 90747977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).