(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane

C30H46N6O3S — CID 170633612

IUPAC(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane
SMILESC/C=C(\C=C/C(CC)=C(/N)C(=O)Nc1cc(NC(=O)CN2CCCC2)cnc1C)C(/C(C)=S)=C(/N)COC.CC
InChIInChI=1S/C28H40N6O3S.C2H6/c1-6-20(26(19(4)38)23(29)17-37-5)10-11-21(7-2)27(30)28(36)33-24-14-22(15-31-18(24)3)32-25(35)16-34-12-8-9-13-34;1-2/h6,10-11,14-15H,7-9,12-13,16-17,29-30H2,1-5H3,(H,32,35)(H,33,36);1-2H3/b11-10-,20-6+,26-23+,27-21+;
InChIKeyOOJCDDWRPLJSMR-DLOFWFRQSA-N
MW570.80 g/mol
LogP4.76
Rot. Bonds12

About (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane

(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane (PubChem CID 170633612) has the molecular formula C30H46N6O3S and a molecular weight of 570.80 g/mol. Its IUPAC name is (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane.

Molecular Properties

Compound Name(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane
PubChem CID170633612
Molecular FormulaC30H46N6O3S
Molecular Weight570.80 g/mol
Exact Mass570.34
IUPAC Name(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane
SMILESC/C=C(\C=C/C(CC)=C(/N)C(=O)Nc1cc(NC(=O)CN2CCCC2)cnc1C)C(/C(C)=S)=C(/N)COC.CC
InChIInChI=1S/C28H40N6O3S.C2H6/c1-6-20(26(19(4)38)23(29)17-37-5)10-11-21(7-2)27(30)28(36)33-24-14-22(15-31-18(24)3)32-25(35)16-34-12-8-9-13-34;1-2/h6,10-11,14-15H,7-9,12-13,16-17,29-30H2,1-5H3,(H,32,35)(H,33,36);1-2H3/b11-10-,20-6+,26-23+,27-21+;
InChIKeyOOJCDDWRPLJSMR-DLOFWFRQSA-N
XLogP4.76
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.80
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane?
The IUPAC name of (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane (CID 170633612) is (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane.
What is the SMILES notation for (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane?
The canonical SMILES for (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane is C/C=C(\C=C/C(CC)=C(/N)C(=O)Nc1cc(NC(=O)CN2CCCC2)cnc1C)C(/C(C)=S)=C(/N)COC.CC.
What is the InChIKey of (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane?
The InChIKey is OOJCDDWRPLJSMR-DLOFWFRQSA-N. The full InChI is InChI=1S/C28H40N6O3S.C2H6/c1-6-20(26(19(4)38)23(29)17-37-5)10-11-21(7-2)27(30)28(36)33-24-14-22(15-31-18(24)3)32-25(35)16-34-12-8-9-13-34;1-2/h6,10-11,14-15H,7-9,12-13,16-17,29-30H2,1-5H3,(H,32,35)(H,33,36);1-2H3/b11-10-,20-6+,26-23+,27-21+;.
What are the key properties of (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane?
(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane has a molecular weight of 570.80 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane is sourced from PubChem (CID 170633612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).