(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

C33H59N5O10 — CID 155433252

About (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155433252) has the molecular formula C33H59N5O10 and a molecular weight of 685.86 g/mol. Its IUPAC name is (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155433252
• Molecular Formula: C33H59N5O10
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.43
• IUPAC Name: (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1CN[C@H](C(=O)O)[C@@H]1N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H59N5O10/c1-23(39)45-24-19-34-28(30(43)44)29(24)38-17-15-36(21-26(41)47-32(5,6)7)13-11-35(20-25(40)46-31(2,3)4)12-14-37(16-18-38)22-27(42)48-33(8,9)10/h24,28-29,34H,11-22H2,1-10H3,(H,43,44)/t24-,28-,29+/m0/s1
• InChIKey: IBCODEKBXHUJOD-RVVSJWLRSA-N
• XLogP: 0.59
• TPSA: 167.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (CID 155433252) is (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is CC(=O)O[C@H]1CN[C@H](C(=O)O)[C@@H]1N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is IBCODEKBXHUJOD-RVVSJWLRSA-N. The full InChI is InChI=1S/C33H59N5O10/c1-23(39)45-24-19-34-28(30(43)44)29(24)38-17-15-36(21-26(41)47-32(5,6)7)13-11-35(20-25(40)46-31(2,3)4)12-14-37(16-18-38)22-27(42)48-33(8,9)10/h24,28-29,34H,11-22H2,1-10H3,(H,43,44)/t24-,28-,29+/m0/s1.

What are the key properties of (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?

(2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 685.86 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155433252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).