(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C60H95FN12O23S — CID 166798516

About (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 166798516) has the molecular formula C60H95FN12O23S and a molecular weight of 1403.55 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 166798516
• Molecular Formula: C60H95FN12O23S
• Molecular Weight: 1403.55 g/mol
• Exact Mass: 1402.63
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)S(F)(c1ccc(C(=O)NCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CCCCNC(=O)CCC(=O)NCCCC(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C60H95FN12O23S/c1-59(2,3)97(61,60(4,5)6)38-14-12-37(13-15-38)52(86)64-32-43(66-47(77)33-70-24-26-71(34-49(80)81)28-30-73(36-51(84)85)31-29-72(27-25-70)35-50(82)83)53(87)67-40(55(90)91)10-7-8-22-62-44(74)19-20-45(75)63-23-9-11-39(54(88)89)65-46(76)18-16-41(56(92)93)68-58(96)69-42(57(94)95)17-21-48(78)79/h12-15,39-43H,7-11,16-36H2,1-6H3,(H,62,74)(H,63,75)(H,64,86)(H,65,76)(H,66,77)(H,67,87)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,68,69,96)/t39?,40?,41-,42-,43?/m0/s1
• InChIKey: OPOQMHXZCDBBMT-NQHNRGARSA-N
• XLogP: -1.03
• TPSA: 527.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.55
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 166798516) is (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is CC(C)(C)S(F)(c1ccc(C(=O)NCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CCCCNC(=O)CCC(=O)NCCCC(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is OPOQMHXZCDBBMT-NQHNRGARSA-N. The full InChI is InChI=1S/C60H95FN12O23S/c1-59(2,3)97(61,60(4,5)6)38-14-12-37(13-15-38)52(86)64-32-43(66-47(77)33-70-24-26-71(34-49(80)81)28-30-73(36-51(84)85)31-29-72(27-25-70)35-50(82)83)53(87)67-40(55(90)91)10-7-8-22-62-44(74)19-20-45(75)63-23-9-11-39(54(88)89)65-46(76)18-16-41(56(92)93)68-58(96)69-42(57(94)95)17-21-48(78)79/h12-15,39-43H,7-11,16-36H2,1-6H3,(H,62,74)(H,63,75)(H,64,86)(H,65,76)(H,66,77)(H,67,87)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,68,69,96)/t39?,40?,41-,42-,43?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1403.55 g/mol, XLogP of -1.03, 40 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[5-carboxy-5-[[3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 166798516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).