(2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide

About (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide

(2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide (PubChem CID 166795783) has the molecular formula C47H78N8O11 and a molecular weight of 931.19 g/mol. Its IUPAC name is (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide.

Molecular Properties

Compound Name	(2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide
PubChem CID	166795783
Molecular Formula	C47H78N8O11
Molecular Weight	931.19 g/mol
Exact Mass	930.58
IUPAC Name	(2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide
SMILES	CC[C@@H](C(=O)NC(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=C/C=C/C(=O)NC)/C=C/OC)C(=O)N(C)[C@H](C=O)CC(C)C)C(=O)N1CCCCC1)N(C)C(=O)CN(C)C(=O)CC(C)O
InChI	InChI=1S/C47H78N8O11/c1-13-38(53(10)43(61)29-51(8)41(59)26-33(6)57)44(62)50-37(47(65)55-21-15-14-16-22-55)28-42(60)54(11)39(25-32(4)5)45(63)49-36(46(64)52(9)35(30-56)24-31(2)3)27-34(20-23-66-12)18-17-19-40(58)48-7/h17-20,23,30-33,35-39,57H,13-16,21-22,24-29H2,1-12H3,(H,48,58)(H,49,63)(H,50,62)/b19-17+,23-20+,34-18+/t33?,35-,36-,37?,38-,39-/m0/s1
InChIKey	CAHPMARYVCVNCE-LROJTGHYSA-N
XLogP	1.55
TPSA	235.38 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	27
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.19
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide?

The IUPAC name of (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide (CID 166795783) is (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide.

What is the SMILES notation for (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide?

The canonical SMILES for (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide is CC[C@@H](C(=O)NC(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=C/C=C/C(=O)NC)/C=C/OC)C(=O)N(C)[C@H](C=O)CC(C)C)C(=O)N1CCCCC1)N(C)C(=O)CN(C)C(=O)CC(C)O.

What is the InChIKey of (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide?

The InChIKey is CAHPMARYVCVNCE-LROJTGHYSA-N. The full InChI is InChI=1S/C47H78N8O11/c1-13-38(53(10)43(61)29-51(8)41(59)26-33(6)57)44(62)50-37(47(65)55-21-15-14-16-22-55)28-42(60)54(11)39(25-32(4)5)45(63)49-36(46(64)52(9)35(30-56)24-31(2)3)27-34(20-23-66-12)18-17-19-40(58)48-7/h17-20,23,30-33,35-39,57H,13-16,21-22,24-29H2,1-12H3,(H,48,58)(H,49,63)(H,50,62)/b19-17+,23-20+,34-18+/t33?,35-,36-,37?,38-,39-/m0/s1.

What are the key properties of (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide?

Where does this data come from?

All data for (2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide is sourced from PubChem (CID 166795783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).