(2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide

C60H108N10O11 — CID 46891554

About (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide (PubChem CID 46891554) has the molecular formula C60H108N10O11 and a molecular weight of 1145.58 g/mol. Its IUPAC name is (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 46891554
• Molecular Formula: C60H108N10O11
• Molecular Weight: 1145.58 g/mol
• Exact Mass: 1144.82
• IUPAC Name: (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C/C=C/C(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C60H108N10O11/c1-19-22-23-24-25-26-30-41(8)52(77)70-33-28-32-45(70)49(74)62-44(36-39(6)29-27-31-43(72)21-3)48(73)65-59(14,15)55(80)68-58(12,13)54(79)64-47(40(7)20-2)50(75)63-46(38(4)5)51(76)66-60(16,17)56(81)67-57(10,11)53(78)61-42(9)37-69(18)34-35-71/h27,31,38-42,44-47,71H,19-26,28-30,32-37H2,1-18H3,(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,81)(H,68,80)/b31-27+/t39-,40+,41-,42+,44+,45+,46+,47+/m1/s1
• InChIKey: UTAHJHKZUWFBTO-OIVUKLAESA-N
• XLogP: 4.48
• TPSA: 293.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide (CID 46891554) is (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide is CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C/C=C/C(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UTAHJHKZUWFBTO-OIVUKLAESA-N. The full InChI is InChI=1S/C60H108N10O11/c1-19-22-23-24-25-26-30-41(8)52(77)70-33-28-32-45(70)49(74)62-44(36-39(6)29-27-31-43(72)21-3)48(73)65-59(14,15)55(80)68-58(12,13)54(79)64-47(40(7)20-2)50(75)63-46(38(4)5)51(76)66-60(16,17)56(81)67-57(10,11)53(78)61-42(9)37-69(18)34-35-71/h27,31,38-42,44-47,71H,19-26,28-30,32-37H2,1-18H3,(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,81)(H,68,80)/b31-27+/t39-,40+,41-,42+,44+,45+,46+,47+/m1/s1.

What are the key properties of (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1145.58 g/mol, XLogP of 4.48, 37 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46891554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).