(2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide

C56H103N11O12 — CID 101025128

About (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 101025128) has the molecular formula C56H103N11O12 and a molecular weight of 1122.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 101025128
• Molecular Formula: C56H103N11O12
• Molecular Weight: 1122.50 g/mol
• Exact Mass: 1121.78
• IUPAC Name: (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](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)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C56H103N11O12/c1-17-20-21-22-24-40(57)50(76)67-26-23-25-42(67)47(73)60-41(30-34(6)29-39(70)31-38(69)19-3)46(72)59-37(9)45(71)63-54(10,11)52(78)62-43(33(4)5)48(74)61-44(35(7)18-2)49(75)64-56(14,15)53(79)65-55(12,13)51(77)58-36(8)32-66(16)27-28-68/h33-37,39-44,68,70H,17-32,57H2,1-16H3,(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,78)(H,63,71)(H,64,75)(H,65,79)/t34?,35-,36?,37-,39?,40-,41-,42-,43-,44-/m0/s1
• InChIKey: NCUAMRIZAYIOIW-IUTFXEEKSA-N
• XLogP: 1.20
• TPSA: 339.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide (CID 101025128) is (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide is CCCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](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)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NCUAMRIZAYIOIW-IUTFXEEKSA-N. The full InChI is InChI=1S/C56H103N11O12/c1-17-20-21-22-24-40(57)50(76)67-26-23-25-42(67)47(73)60-41(30-34(6)29-39(70)31-38(69)19-3)46(72)59-37(9)45(71)63-54(10,11)52(78)62-43(33(4)5)48(74)61-44(35(7)18-2)49(75)64-56(14,15)53(79)65-55(12,13)51(77)58-36(8)32-66(16)27-28-68/h33-37,39-44,68,70H,17-32,57H2,1-16H3,(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,78)(H,63,71)(H,64,75)(H,65,79)/t34?,35-,36?,37-,39?,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1122.50 g/mol, XLogP of 1.20, 36 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-aminooctanoyl]-N-[(2S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101025128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).