(2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide

(2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide (PubChem CID 166795843) has the molecular formula C47H80N8O10 and a molecular weight of 917.20 g/mol. Its IUPAC name is (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide.

Molecular Properties

Compound Name	(2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide
PubChem CID	166795843
Molecular Formula	C47H80N8O10
Molecular Weight	917.20 g/mol
Exact Mass	916.60
IUPAC Name	(2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide
SMILES	CO/C=C/C(=C\C=C\O)C[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(CC(=O)NC(C)C)C(=O)N1CCCCC1
InChI	InChI=1S/C47H80N8O10/c1-31(2)24-38(52(10)42(59)29-51(9)30-57)43(60)49-36(27-35(18-17-22-56)19-23-65-13)45(62)54(12)40(26-33(5)6)47(64)53(11)39(25-32(3)4)44(61)50-37(28-41(58)48-34(7)8)46(63)55-20-15-14-16-21-55/h17-19,22-23,30-34,36-40,56H,14-16,20-21,24-29H2,1-13H3,(H,48,58)(H,49,60)(H,50,61)/b22-17+,23-19+,35-18+/t36-,37?,38-,39-,40-/m0/s1
InChIKey	DSXBWSCTTLXCRV-CLHYPBAJSA-N
XLogP	3.14
TPSA	218.31 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	27
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	917.20
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide?

The IUPAC name of (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide (CID 166795843) is (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide.

What is the SMILES notation for (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide?

The canonical SMILES for (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide is CO/C=C/C(=C\C=C\O)C[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(CC(=O)NC(C)C)C(=O)N1CCCCC1.

What is the InChIKey of (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide?

The InChIKey is DSXBWSCTTLXCRV-CLHYPBAJSA-N. The full InChI is InChI=1S/C47H80N8O10/c1-31(2)24-38(52(10)42(59)29-51(9)30-57)43(60)49-36(27-35(18-17-22-56)19-23-65-13)45(62)54(12)40(26-33(5)6)47(64)53(11)39(25-32(3)4)44(61)50-37(28-41(58)48-34(7)8)46(63)55-20-15-14-16-21-55/h17-19,22-23,30-34,36-40,56H,14-16,20-21,24-29H2,1-13H3,(H,48,58)(H,49,60)(H,50,61)/b22-17+,23-19+,35-18+/t36-,37?,38-,39-,40-/m0/s1.

What are the key properties of (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide?

Where does this data come from?

All data for (2S,4Z,6E)-N-[(2S)-1-[[(2S)-1-[[1,4-dioxo-1-piperidin-1-yl-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-7-hydroxy-4-[(E)-2-methoxyethenyl]-N-methylhepta-4,6-dienamide is sourced from PubChem (CID 166795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).