(E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide

C77H128ClN13O14S — CID 166795559

About (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide

(E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide (PubChem CID 166795559) has the molecular formula C77H128ClN13O14S and a molecular weight of 1527.47 g/mol. Its IUPAC name is (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide.

Molecular Properties

• Compound Name: (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide
• PubChem CID: 166795559
• Molecular Formula: C77H128ClN13O14S
• Molecular Weight: 1527.47 g/mol
• Exact Mass: 1525.91
• IUPAC Name: (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide
• SMILES: C=C/C(=C\C(=C)Cl)C[C@@H](C=O)N(C)C(=O)CN(C)C(=O)CC(NC(=O)[C@H](CCC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(CCCC)C(=O)C(CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(=C)/C=C(/OC)C(=C)C(=O)NSC)NC)C(=O)N1CCCCC1
• InChI: InChI=1S/C77H128ClN13O14S/c1-25-28-34-91(75(102)58(27-3)81-72(99)63(38-50(8)9)88(21)74(101)59(79-16)40-52(12)41-65(105-23)54(14)69(96)83-106-24)46-68(95)86(19)64(39-51(10)11)77(104)89(22)62(37-49(6)7)71(98)80-55(15)73(100)87(20)61(33-32-48(4)5)70(97)82-60(76(103)90-35-30-29-31-36-90)44-66(93)84(17)45-67(94)85(18)57(47-92)43-56(26-2)42-53(13)78/h26,41-42,47-51,55,57-64,79H,2,12-14,25,27-40,43-46H2,1,3-11,15-24H3,(H,80,98)(H,81,99)(H,82,97)(H,83,96)/b56-42+,65-41+/t55-,57-,58?,59-,60?,61-,62-,63-,64-/m0/s1
• InChIKey: IIMGAGSIUUNRIS-PZHFJIHESA-N
• XLogP: 6.54
• TPSA: 317.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.47
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide?

The IUPAC name of (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide (CID 166795559) is (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide.

What is the SMILES notation for (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide?

The canonical SMILES for (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide is C=C/C(=C\C(=C)Cl)C[C@@H](C=O)N(C)C(=O)CN(C)C(=O)CC(NC(=O)[C@H](CCC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(CCCC)C(=O)C(CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(=C)/C=C(/OC)C(=C)C(=O)NSC)NC)C(=O)N1CCCCC1.

What is the InChIKey of (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide?

The InChIKey is IIMGAGSIUUNRIS-PZHFJIHESA-N. The full InChI is InChI=1S/C77H128ClN13O14S/c1-25-28-34-91(75(102)58(27-3)81-72(99)63(38-50(8)9)88(21)74(101)59(79-16)40-52(12)41-65(105-23)54(14)69(96)83-106-24)46-68(95)86(19)64(39-51(10)11)77(104)89(22)62(37-49(6)7)71(98)80-55(15)73(100)87(20)61(33-32-48(4)5)70(97)82-60(76(103)90-35-30-29-31-36-90)44-66(93)84(17)45-67(94)85(18)57(47-92)43-56(26-2)42-53(13)78/h26,41-42,47-51,55,57-64,79H,2,12-14,25,27-40,43-46H2,1,3-11,15-24H3,(H,80,98)(H,81,99)(H,82,97)(H,83,96)/b56-42+,65-41+/t55-,57-,58?,59-,60?,61-,62-,63-,64-/m0/s1.

What are the key properties of (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide?

(E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide has a molecular weight of 1527.47 g/mol, XLogP of 6.54, 48 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide is sourced from PubChem (CID 166795559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).