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

C54H96N8O12 — CID 162881171

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

2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (PubChem CID 162881171) has the molecular formula C54H96N8O12 and a molecular weight of 1049.41 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• PubChem CID: 162881171
• Molecular Formula: C54H96N8O12
• Molecular Weight: 1049.41 g/mol
• Exact Mass: 1048.71
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C54H96N8O12/c1-13-35(11)46-53(72)60-42(30-45(65)66)50(69)59-41(28-34(9)10)52(71)62-47(36(12)14-2)54(73)74-37(23-21-19-17-15-16-18-20-22-31(3)4)29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-32(5)6)49(68)58-40(27-33(7)8)51(70)61-46/h31-42,46-47H,13-30H2,1-12H3,(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)/t35-,36-,37+,38-,39-,40+,41+,42-,46-,47-/m0/s1
• InChIKey: ZJHKSGOKZKQBNJ-BDFMGCKTSA-N
• XLogP: 4.83
• TPSA: 310.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.41
LogP ≤ 5	4.83
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-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (CID 162881171) is 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O.

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

The InChIKey is ZJHKSGOKZKQBNJ-BDFMGCKTSA-N. The full InChI is InChI=1S/C54H96N8O12/c1-13-35(11)46-53(72)60-42(30-45(65)66)50(69)59-41(28-34(9)10)52(71)62-47(36(12)14-2)54(73)74-37(23-21-19-17-15-16-18-20-22-31(3)4)29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-32(5)6)49(68)58-40(27-33(7)8)51(70)61-46/h31-42,46-47H,13-30H2,1-12H3,(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)/t35-,36-,37+,38-,39-,40+,41+,42-,46-,47-/m0/s1.

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

2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-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 4.83, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid is sourced from PubChem (CID 162881171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).