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

C54H95N9O16 — CID 44585541

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

(4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 44585541) has the molecular formula C54H95N9O16 and a molecular weight of 1126.40 g/mol. Its IUPAC name is (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 44585541
• Molecular Formula: C54H95N9O16
• Molecular Weight: 1126.40 g/mol
• Exact Mass: 1125.69
• IUPAC Name: (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)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@H](C)CC)C(=O)O[C@H]1C
• InChI: InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35-,36+,37+,38+,39-,40-,43-,44+,45+/m1/s1
• InChIKey: QYEWAEAWMXRMHB-KZMANGACSA-N
• XLogP: 0.10
• TPSA: 386.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.40
LogP ≤ 5	0.10
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 (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 44585541) is (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is QYEWAEAWMXRMHB-KZMANGACSA-N. The full InChI is InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35-,36+,37+,38+,39-,40-,43-,44+,45+/m1/s1.

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

(4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1126.40 g/mol, XLogP of 0.10, 27 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 44585541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).