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

C56H99N9O16 — CID 163047673

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

(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 163047673) has the molecular formula C56H99N9O16 and a molecular weight of 1154.45 g/mol. Its IUPAC name is (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 163047673
• Molecular Formula: C56H99N9O16
• Molecular Weight: 1154.45 g/mol
• Exact Mass: 1153.72
• IUPAC Name: (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCC[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@@H](C)CC)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/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1
• InChIKey: DTEBAJZTWHMPEF-SMDYRZFQSA-N
• XLogP: 0.88
• TPSA: 386.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.45
LogP ≤ 5	0.88
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,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 163047673) is (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

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

The InChIKey is DTEBAJZTWHMPEF-SMDYRZFQSA-N. The full InChI is InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1.

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

(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1154.45 g/mol, XLogP of 0.88, 29 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,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163047673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).