(2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid

C48H69N11O15S2 — CID 164714546

About (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 164714546) has the molecular formula C48H69N11O15S2 and a molecular weight of 1104.28 g/mol. Its IUPAC name is (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 164714546
• Molecular Formula: C48H69N11O15S2
• Molecular Weight: 1104.28 g/mol
• Exact Mass: 1103.44
• IUPAC Name: (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCC(=O)NCc2cccc(C(=O)NCC(=O)N[C@@H](CCCCNC(=S)Nc3ccc(N=C=S)cc3)C(=O)O)c2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C48H69N11O15S2/c60-40(55-39(47(70)71)6-1-2-11-50-48(76)54-38-9-7-37(8-10-38)53-34-75)28-52-46(69)36-5-3-4-35(26-36)27-51-42(62)33-74-25-24-73-23-22-72-21-12-49-41(61)29-56-13-15-57(30-43(63)64)17-19-59(32-45(67)68)20-18-58(16-14-56)31-44(65)66/h3-5,7-10,26,39H,1-2,6,11-25,27-33H2,(H,49,61)(H,51,62)(H,52,69)(H,55,60)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H2,50,54,76)/t39-/m0/s1
• InChIKey: LNNIIBGSJZFMDO-KDXMTYKHSA-N
• XLogP: -0.87
• TPSA: 342.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.28
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid (CID 164714546) is (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCC(=O)NCc2cccc(C(=O)NCC(=O)N[C@@H](CCCCNC(=S)Nc3ccc(N=C=S)cc3)C(=O)O)c2)CCN(CC(=O)O)CC1.

What is the InChIKey of (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is LNNIIBGSJZFMDO-KDXMTYKHSA-N. The full InChI is InChI=1S/C48H69N11O15S2/c60-40(55-39(47(70)71)6-1-2-11-50-48(76)54-38-9-7-37(8-10-38)53-34-75)28-52-46(69)36-5-3-4-35(26-36)27-51-42(62)33-74-25-24-73-23-22-72-21-12-49-41(61)29-56-13-15-57(30-43(63)64)17-19-59(32-45(67)68)20-18-58(16-14-56)31-44(65)66/h3-5,7-10,26,39H,1-2,6,11-25,27-33H2,(H,49,61)(H,51,62)(H,52,69)(H,55,60)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H2,50,54,76)/t39-/m0/s1.

What are the key properties of (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 1104.28 g/mol, XLogP of -0.87, 33 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 164714546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).