(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid

C38H68N6O12 — CID 59492064

About (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid

(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid (PubChem CID 59492064) has the molecular formula C38H68N6O12 and a molecular weight of 800.99 g/mol. Its IUPAC name is (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
• PubChem CID: 59492064
• Molecular Formula: C38H68N6O12
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H68N6O12/c1-36(2,3)54-32(49)25-42-17-15-41(24-30(46)39-14-12-10-11-13-29(45)40-28(35(52)53)23-31(47)48)16-18-43(26-33(50)55-37(4,5)6)20-22-44(21-19-42)27-34(51)56-38(7,8)9/h28H,10-27H2,1-9H3,(H,39,46)(H,40,45)(H,47,48)(H,52,53)/t28-/m0/s1
• InChIKey: SJWUHYKRCFVDHQ-NDEPHWFRSA-N
• XLogP: 0.95
• TPSA: 224.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid (CID 59492064) is (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid?

The InChIKey is SJWUHYKRCFVDHQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H68N6O12/c1-36(2,3)54-32(49)25-42-17-15-41(24-30(46)39-14-12-10-11-13-29(45)40-28(35(52)53)23-31(47)48)16-18-43(26-33(50)55-37(4,5)6)20-22-44(21-19-42)27-34(51)56-38(7,8)9/h28H,10-27H2,1-9H3,(H,39,46)(H,40,45)(H,47,48)(H,52,53)/t28-/m0/s1.

What are the key properties of (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid?

(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid has a molecular weight of 800.99 g/mol, XLogP of 0.95, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid is sourced from PubChem (CID 59492064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).