(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide

C60H101N11O13 — CID 135291229

About (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide (PubChem CID 135291229) has the molecular formula C60H101N11O13 and a molecular weight of 1184.53 g/mol. Its IUPAC name is (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide.

Molecular Properties

• Compound Name: (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide
• PubChem CID: 135291229
• Molecular Formula: C60H101N11O13
• Molecular Weight: 1184.53 g/mol
• Exact Mass: 1183.76
• IUPAC Name: (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide
• SMILES: C/C=C/C[C@@H](C)[C@H](O)C(C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)C(C)C
• InChI: InChI=1S/C60H101N11O13/c1-21-23-24-38(11)51(75)50(54(78)64-43(22-2)57(81)66(15)33-48(74)67(16)44(52(61)76)31-41-25-27-42(72)28-26-41)71(20)60(84)49(36(7)8)70(19)59(83)46(30-35(5)6)69(18)58(82)45(29-34(3)4)68(17)56(80)40(13)63-53(77)39(12)62-47(73)32-65(14)55(79)37(9)10/h21,23,25-28,34-40,43-46,49-51,72,75H,22,24,29-33H2,1-20H3,(H2,61,76)(H,62,73)(H,63,77)(H,64,78)/b23-21+/t38-,39-,40+,43-,44+,45+,46-,49-,50?,51+/m1/s1
• InChIKey: CRHPAOSHPQUAAS-JWTCZRQISA-N
• XLogP: 1.74
• TPSA: 313.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.53
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide?

The IUPAC name of (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide (CID 135291229) is (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide.

What is the SMILES notation for (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide?

The canonical SMILES for (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide is C/C=C/C[C@@H](C)[C@H](O)C(C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)C(C)C.

What is the InChIKey of (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide?

The InChIKey is CRHPAOSHPQUAAS-JWTCZRQISA-N. The full InChI is InChI=1S/C60H101N11O13/c1-21-23-24-38(11)51(75)50(54(78)64-43(22-2)57(81)66(15)33-48(74)67(16)44(52(61)76)31-41-25-27-42(72)28-26-41)71(20)60(84)49(36(7)8)70(19)59(83)46(30-35(5)6)69(18)58(82)45(29-34(3)4)68(17)56(80)40(13)63-53(77)39(12)62-47(73)32-65(14)55(79)37(9)10/h21,23,25-28,34-40,43-46,49-51,72,75H,22,24,29-33H2,1-20H3,(H2,61,76)(H,62,73)(H,63,77)(H,64,78)/b23-21+/t38-,39-,40+,43-,44+,45+,46-,49-,50?,51+/m1/s1.

What are the key properties of (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide?

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide has a molecular weight of 1184.53 g/mol, XLogP of 1.74, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide is sourced from PubChem (CID 135291229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).