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

C58H106N10O12 — CID 138393323

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

(2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide (PubChem CID 138393323) has the molecular formula C58H106N10O12 and a molecular weight of 1135.54 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 138393323
• Molecular Formula: C58H106N10O12
• Molecular Weight: 1135.54 g/mol
• Exact Mass: 1134.80
• IUPAC Name: (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@H](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)N[C@@H](C)CN(C)CCO)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C58H106N10O12/c1-18-22-23-24-26-38(8)52(77)68-28-25-27-44(68)49(74)61-43(32-35(5)31-42(71)33-41(70)21-4)48(73)60-40(10)47(72)64-56(11,12)54(79)63-45(36(6)19-2)50(75)62-46(37(7)20-3)51(76)65-58(15,16)55(80)66-57(13,14)53(78)59-39(9)34-67(17)29-30-69/h35-40,42-46,69,71H,18-34H2,1-17H3,(H,59,78)(H,60,73)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,65,76)(H,66,80)/t35-,36+,37+,38-,39+,40+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: RCPIMLSMZKFBDC-LIJXGBRJSA-N
• XLogP: 2.89
• TPSA: 313.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.54
LogP ≤ 5	2.89
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-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide (CID 138393323) is (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is RCPIMLSMZKFBDC-LIJXGBRJSA-N. The full InChI is InChI=1S/C58H106N10O12/c1-18-22-23-24-26-38(8)52(77)68-28-25-27-44(68)49(74)61-43(32-35(5)31-42(71)33-41(70)21-4)48(73)60-40(10)47(72)64-56(11,12)54(79)63-45(36(6)19-2)50(75)62-46(37(7)20-3)51(76)65-58(15,16)55(80)66-57(13,14)53(78)59-39(9)34-67(17)29-30-69/h35-40,42-46,69,71H,18-34H2,1-17H3,(H,59,78)(H,60,73)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,65,76)(H,66,80)/t35-,36+,37+,38-,39+,40+,42+,43+,44+,45+,46+/m1/s1.

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

(2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1135.54 g/mol, XLogP of 2.89, 37 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyloctanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138393323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).