2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid

C41H73N5O9 — CID 11803366

About 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid

2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid (PubChem CID 11803366) has the molecular formula C41H73N5O9 and a molecular weight of 780.06 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid
• PubChem CID: 11803366
• Molecular Formula: C41H73N5O9
• Molecular Weight: 780.06 g/mol
• Exact Mass: 779.54
• IUPAC Name: 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid
• SMILES: CCCCCCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
• InChI: InChI=1S/C41H73N5O9/c1-10-12-13-14-15-16-17-18-19-20-29-23-33(47)42-30(21-25(3)4)38(51)45-35(27(7)8)40(53)44-32(24-34(48)49)37(50)43-31(22-26(5)6)39(52)46-36(28(9)11-2)41(54)55-29/h25-32,35-36H,10-24H2,1-9H3,(H,42,47)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,48,49)/t28-,29?,30+,31+,32-,35-,36-/m0/s1
• InChIKey: YKDTVLOENSZCBQ-HICYYHHVSA-N
• XLogP: 4.92
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.06
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid (CID 11803366) is 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid is CCCCCCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1.

What is the InChIKey of 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid?

The InChIKey is YKDTVLOENSZCBQ-HICYYHHVSA-N. The full InChI is InChI=1S/C41H73N5O9/c1-10-12-13-14-15-16-17-18-19-20-29-23-33(47)42-30(21-25(3)4)38(51)45-35(27(7)8)40(53)44-32(24-34(48)49)37(50)43-31(22-26(5)6)39(52)46-36(28(9)11-2)41(54)55-29/h25-32,35-36H,10-24H2,1-9H3,(H,42,47)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,48,49)/t28-,29?,30+,31+,32-,35-,36-/m0/s1.

What are the key properties of 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid?

2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid has a molecular weight of 780.06 g/mol, XLogP of 4.92, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid is sourced from PubChem (CID 11803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).