2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C54H102N5O13P — CID 121291192

About 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 121291192) has the molecular formula C54H102N5O13P and a molecular weight of 1060.41 g/mol. Its IUPAC name is 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 121291192
• Molecular Formula: C54H102N5O13P
• Molecular Weight: 1060.41 g/mol
• Exact Mass: 1059.72
• IUPAC Name: 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CN1CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C54H102N5O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-54(66)72-50(48-69-53(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-71-73(67,68)70-45-32-55-51(62)46-58-37-35-56(41-43-60)33-34-57(42-44-61)36-38-59(40-39-58)47-52(63)64/h43-44,50H,3-42,45-49H2,1-2H3,(H,55,62)(H,63,64)(H,67,68)/t50-/m0/s1
• InChIKey: MUDGLTKHIABBRR-DPDRHGIRSA-N
• XLogP: 8.75
• TPSA: 221.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.41
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 121291192) is 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CN1CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MUDGLTKHIABBRR-DPDRHGIRSA-N. The full InChI is InChI=1S/C54H102N5O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-54(66)72-50(48-69-53(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-71-73(67,68)70-45-32-55-51(62)46-58-37-35-56(41-43-60)33-34-57(42-44-61)36-38-59(40-39-58)47-52(63)64/h43-44,50H,3-42,45-49H2,1-2H3,(H,55,62)(H,63,64)(H,67,68)/t50-/m0/s1.

What are the key properties of 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1060.41 g/mol, XLogP of 8.75, 47 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[(2S)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 121291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).