(2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid

C44H64N10O17S — CID 167071868

About (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 167071868) has the molecular formula C44H64N10O17S and a molecular weight of 1037.12 g/mol. Its IUPAC name is (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 167071868
• Molecular Formula: C44H64N10O17S
• Molecular Weight: 1037.12 g/mol
• Exact Mass: 1036.42
• IUPAC Name: (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1csc2ccccc12)NC(O)c1cc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)on1)C(=O)O)C(O)O
• InChI: InChI=1S/C44H64N10O17S/c55-35(22-51-11-13-52(23-37(58)59)15-17-54(25-39(62)63)18-16-53(14-12-51)24-38(60)61)46-21-28-20-33(50-71-28)41(65)47-32(19-27-26-72-34-7-2-1-5-29(27)34)40(64)45-10-4-3-6-30(42(66)67)48-44(70)49-31(43(68)69)8-9-36(56)57/h1-2,5,7,20,26,30-32,41,43,47,65,68-69H,3-4,6,8-19,21-25H2,(H,45,64)(H,46,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,66,67)(H2,48,49,70)/t30-,31-,32-,41?/m0/s1
• InChIKey: PACNUGHMHOIJHP-RQUZARIASA-N
• XLogP: -2.24
• TPSA: 397.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.12
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid (CID 167071868) is (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1csc2ccccc12)NC(O)c1cc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)on1)C(=O)O)C(O)O.

What is the InChIKey of (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is PACNUGHMHOIJHP-RQUZARIASA-N. The full InChI is InChI=1S/C44H64N10O17S/c55-35(22-51-11-13-52(23-37(58)59)15-17-54(25-39(62)63)18-16-53(14-12-51)24-38(60)61)46-21-28-20-33(50-71-28)41(65)47-32(19-27-26-72-34-7-2-1-5-29(27)34)40(64)45-10-4-3-6-30(42(66)67)48-44(70)49-31(43(68)69)8-9-36(56)57/h1-2,5,7,20,26,30-32,41,43,47,65,68-69H,3-4,6,8-19,21-25H2,(H,45,64)(H,46,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,66,67)(H2,48,49,70)/t30-,31-,32-,41?/m0/s1.

What are the key properties of (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid?

(2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 1037.12 g/mol, XLogP of -2.24, 28 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[hydroxy-[5-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-1,2-oxazol-3-yl]methyl]amino]propanoyl]amino]-2-[[(2S)-4-carboxy-1,1-dihydroxybutan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 167071868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).