2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

C54H96N8O12 — CID 177393230

About 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (PubChem CID 177393230) has the molecular formula C54H96N8O12 and a molecular weight of 1049.41 g/mol. Its IUPAC name is 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• PubChem CID: 177393230
• Molecular Formula: C54H96N8O12
• Molecular Weight: 1049.41 g/mol
• Exact Mass: 1048.71
• IUPAC Name: 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• SMILES: CCCCCCCCCCCCCC1CC(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)NC([C@@H](C)CC)C(=O)O1
• InChI: InChI=1S/C54H96N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-24-37-30-44(64)56-38(25-26-43(55)63)48(67)57-39(27-32(3)4)49(68)58-40(28-33(5)6)51(70)61-46(35(9)10)53(72)60-42(31-45(65)66)50(69)59-41(29-34(7)8)52(71)62-47(36(11)13-2)54(73)74-37/h32-42,46-47H,12-31H2,1-11H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)/t36-,37?,38-,39?,40+,41+,42?,46-,47?/m0/s1
• InChIKey: ZERDALHLHNPHPH-HLBYDGIBSA-N
• XLogP: 4.98
• TPSA: 310.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.41
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid?

The IUPAC name of 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (CID 177393230) is 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid.

What is the SMILES notation for 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid?

The canonical SMILES for 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid is CCCCCCCCCCCCCC1CC(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)NC([C@@H](C)CC)C(=O)O1.

What is the InChIKey of 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid?

The InChIKey is ZERDALHLHNPHPH-HLBYDGIBSA-N. The full InChI is InChI=1S/C54H96N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-24-37-30-44(64)56-38(25-26-43(55)63)48(67)57-39(27-32(3)4)49(68)58-40(28-33(5)6)51(70)61-46(35(9)10)53(72)60-42(31-45(65)66)50(69)59-41(29-34(7)8)52(71)62-47(36(11)13-2)54(73)74-37/h32-42,46-47H,12-31H2,1-11H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)/t36-,37?,38-,39?,40+,41+,42?,46-,47?/m0/s1.

What are the key properties of 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid?

2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid has a molecular weight of 1049.41 g/mol, XLogP of 4.98, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid is sourced from PubChem (CID 177393230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).