(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide

C59H107N11O11 — CID 135203120

About (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 135203120) has the molecular formula C59H107N11O11 and a molecular weight of 1146.57 g/mol. Its IUPAC name is (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135203120
• Molecular Formula: C59H107N11O11
• Molecular Weight: 1146.57 g/mol
• Exact Mass: 1145.82
• IUPAC Name: (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CCC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(CCCCCCCC)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C)C(O)C(C)C
• InChI: InChI=1S/C59H107N11O11/c1-18-20-22-23-24-26-28-41(62-52(77)44-29-27-33-70(44)46(72)30-25-21-19-2)49(74)65-47(48(73)39(7)8)53(78)67-58(12,13)55(80)64-42(34-37(3)4)50(75)63-43(35-38(5)6)51(76)66-59(14,15)56(81)68-57(10,11)54(79)60-32-31-45(71)61-40(9)36-69(16)17/h25,30,37-44,47-48,73H,18-24,26-29,31-36H2,1-17H3,(H,60,79)(H,61,71)(H,62,77)(H,63,75)(H,64,80)(H,65,74)(H,66,76)(H,67,78)(H,68,81)/b30-25+/t40?,41?,42?,43?,44-,47?,48?/m0/s1
• InChIKey: RIGIZRILLWSLIU-PAUSLOCBSA-N
• XLogP: 3.39
• TPSA: 305.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	10
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-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide (CID 135203120) is (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide is CCC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(CCCCCCCC)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C)C(O)C(C)C.

What is the InChIKey of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is RIGIZRILLWSLIU-PAUSLOCBSA-N. The full InChI is InChI=1S/C59H107N11O11/c1-18-20-22-23-24-26-28-41(62-52(77)44-29-27-33-70(44)46(72)30-25-21-19-2)49(74)65-47(48(73)39(7)8)53(78)67-58(12,13)55(80)64-42(34-37(3)4)50(75)63-43(35-38(5)6)51(76)66-59(14,15)56(81)68-57(10,11)54(79)60-32-31-45(71)61-40(9)36-69(16)17/h25,30,37-44,47-48,73H,18-24,26-29,31-36H2,1-17H3,(H,60,79)(H,61,71)(H,62,77)(H,63,75)(H,64,80)(H,65,74)(H,66,76)(H,67,78)(H,68,81)/b30-25+/t40?,41?,42?,43?,44-,47?,48?/m0/s1.

What are the key properties of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 1146.57 g/mol, XLogP of 3.39, 37 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(dimethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135203120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).