(2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide

C71H111ClN12O14 — CID 166795953

About (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide

(2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide (PubChem CID 166795953) has the molecular formula C71H111ClN12O14 and a molecular weight of 1392.19 g/mol. Its IUPAC name is (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide.

Molecular Properties

• Compound Name: (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide
• PubChem CID: 166795953
• Molecular Formula: C71H111ClN12O14
• Molecular Weight: 1392.19 g/mol
• Exact Mass: 1390.80
• IUPAC Name: (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide
• SMILES: C=C/C=C\C=C\C[C@@H](C(=O)NC(CO/C=C/C=C\C(=C)Cl)C(=O)N(C)C(C(N)=O)C(C)C)N(C)C(=O)C(C)NC(=O)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(=C)/C=C\C=C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C71H111ClN12O14/c1-21-23-25-26-28-35-55(63(89)76-53(43-97-38-32-29-34-50(10)72)68(94)82(19)60(47(5)6)62(73)88)80(17)66(92)51(11)74-58(86)41-52(69(95)84-36-30-27-31-37-84)75-65(91)61(48(7)8)83(20)70(96)57(40-49(9)33-24-22-2)81(18)67(93)54(44-98-71(12,13)14)77-64(90)56(39-46(3)4)79(16)59(87)42-78(15)45-85/h21-26,28-29,32-34,38,45-48,51-57,60-61H,1-2,9-10,27,30-31,35-37,39-44H2,3-8,11-20H3,(H2,73,88)(H,74,86)(H,75,91)(H,76,89)(H,77,90)/b25-23-,28-26+,33-24-,34-29-,38-32+/t51?,52?,53?,54-,55-,56-,57-,60?,61-/m0/s1
• InChIKey: KKJWNLXPIPZFTF-JDFNJMGGSA-N
• XLogP: 4.45
• TPSA: 320.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.19
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide?

The IUPAC name of (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide (CID 166795953) is (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide.

What is the SMILES notation for (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide?

The canonical SMILES for (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide is C=C/C=C\C=C\C[C@@H](C(=O)NC(CO/C=C/C=C\C(=C)Cl)C(=O)N(C)C(C(N)=O)C(C)C)N(C)C(=O)C(C)NC(=O)CC(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(=C)/C=C\C=C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C=O)C(=O)N1CCCCC1.

What is the InChIKey of (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide?

The InChIKey is KKJWNLXPIPZFTF-JDFNJMGGSA-N. The full InChI is InChI=1S/C71H111ClN12O14/c1-21-23-25-26-28-35-55(63(89)76-53(43-97-38-32-29-34-50(10)72)68(94)82(19)60(47(5)6)62(73)88)80(17)66(92)51(11)74-58(86)41-52(69(95)84-36-30-27-31-37-84)75-65(91)61(48(7)8)83(20)70(96)57(40-49(9)33-24-22-2)81(18)67(93)54(44-98-71(12,13)14)77-64(90)56(39-46(3)4)79(16)59(87)42-78(15)45-85/h21-26,28-29,32-34,38,45-48,51-57,60-61H,1-2,9-10,27,30-31,35-37,39-44H2,3-8,11-20H3,(H2,73,88)(H,74,86)(H,75,91)(H,76,89)(H,77,90)/b25-23-,28-26+,33-24-,34-29-,38-32+/t51?,52?,53?,54-,55-,56-,57-,60?,61-/m0/s1.

What are the key properties of (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide?

(2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide has a molecular weight of 1392.19 g/mol, XLogP of 4.45, 42 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4E,6Z)-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]-1-oxopropan-2-yl]-2-[2-[[3-[[(2S)-2-[[(2S,5Z)-2-[[(2S)-2-[[(2S)-2-[[2-[formyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-4-methylideneocta-5,7-dienoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl-methylamino]nona-4,6,8-trienamide is sourced from PubChem (CID 166795953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).