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

C61H112N10O12 — CID 10843925

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

(2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide (PubChem CID 10843925) has the molecular formula C61H112N10O12 and a molecular weight of 1177.62 g/mol. Its IUPAC name is (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 10843925
• Molecular Formula: C61H112N10O12
• Molecular Weight: 1177.62 g/mol
• Exact Mass: 1176.85
• IUPAC Name: (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCC(C)C(=O)N1CCC[C@H]1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)N[C@H](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@@H](C)CC)C(C)C
• InChI: InChI=1S/C61H112N10O12/c1-18-22-23-24-25-26-28-41(10)57(81)71-30-27-29-47(71)53(77)64-46(34-38(7)33-45(74)35-44(73)21-4)52(76)63-43(12)51(75)65-48(37(5)6)54(78)66-49(39(8)19-2)55(79)67-50(40(9)20-3)56(80)68-61(15,16)59(83)69-60(13,14)58(82)62-42(11)36-70(17)31-32-72/h37-43,45-50,72,74H,18-36H2,1-17H3,(H,62,82)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,80)(H,69,83)/t38?,39-,40-,41?,42?,43-,45?,46?,47-,48-,49-,50-/m0/s1
• InChIKey: XLIXDHZWFVRVQH-BFUOGXIPSA-N
• XLogP: 3.92
• TPSA: 313.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide (CID 10843925) is (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is XLIXDHZWFVRVQH-BFUOGXIPSA-N. The full InChI is InChI=1S/C61H112N10O12/c1-18-22-23-24-25-26-28-41(10)57(81)71-30-27-29-47(71)53(77)64-46(34-38(7)33-45(74)35-44(73)21-4)52(76)63-43(12)51(75)65-48(37(5)6)54(78)66-49(39(8)19-2)55(79)67-50(40(9)20-3)56(80)68-61(15,16)59(83)69-60(13,14)58(82)62-42(11)36-70(17)31-32-72/h37-43,45-50,72,74H,18-36H2,1-17H3,(H,62,82)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,80)(H,69,83)/t38?,39-,40-,41?,42?,43-,45?,46?,47-,48-,49-,50-/m0/s1.

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

(2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1177.62 g/mol, XLogP of 3.92, 40 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10843925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).