(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide

C53H94N10O15 — CID 162851958

About (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide

(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide (PubChem CID 162851958) has the molecular formula C53H94N10O15 and a molecular weight of 1111.39 g/mol. Its IUPAC name is (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
• PubChem CID: 162851958
• Molecular Formula: C53H94N10O15
• Molecular Weight: 1111.39 g/mol
• Exact Mass: 1110.69
• IUPAC Name: (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)NC(CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35?,36+,37-,38-,39-,42-,43+,44-/m1/s1
• InChIKey: QMZPYQGXHUSNRN-XXGDQBLLSA-N
• XLogP: -0.89
• TPSA: 391.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.39
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide (CID 162851958) is (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide is CCCCCCC[C@@H](O)CC(=O)NC(CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?

The InChIKey is QMZPYQGXHUSNRN-XXGDQBLLSA-N. The full InChI is InChI=1S/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35?,36+,37-,38-,39-,42-,43+,44-/m1/s1.

What are the key properties of (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?

(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide has a molecular weight of 1111.39 g/mol, XLogP of -0.89, 26 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 162851958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).