(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

C50H79N13O17 — CID 137482526

About (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 137482526) has the molecular formula C50H79N13O17 and a molecular weight of 1134.26 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 137482526
• Molecular Formula: C50H79N13O17
• Molecular Weight: 1134.26 g/mol
• Exact Mass: 1133.57
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCNc1nc(Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CCN3CC(=O)O)cc2)nc(N2CCOCC2)n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C50H79N13O17/c64-39(51-16-7-5-8-37(45(75)76)54-50(79)55-38(46(77)78)14-15-40(65)66)9-4-2-1-3-6-17-52-47-56-48(58-49(57-47)62-24-26-80-27-25-62)53-35-12-10-34(11-13-35)28-36-29-61(32-43(71)72)21-20-59(30-41(67)68)18-19-60(31-42(69)70)22-23-63(36)33-44(73)74/h10-13,36-38,42,69-70H,1-9,14-33H2,(H,51,64)(H,65,66)(H,67,68)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,54,55,79)(H2,52,53,56,57,58)/t36?,37-,38-/m0/s1
• InChIKey: PVKUKTDPWVMSBB-RJHNEXDJSA-N
• XLogP: -0.74
• TPSA: 422.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.26
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 137482526) is (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCNc1nc(Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CCN3CC(=O)O)cc2)nc(N2CCOCC2)n1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is PVKUKTDPWVMSBB-RJHNEXDJSA-N. The full InChI is InChI=1S/C50H79N13O17/c64-39(51-16-7-5-8-37(45(75)76)54-50(79)55-38(46(77)78)14-15-40(65)66)9-4-2-1-3-6-17-52-47-56-48(58-49(57-47)62-24-26-80-27-25-62)53-35-12-10-34(11-13-35)28-36-29-61(32-43(71)72)21-20-59(30-41(67)68)18-19-60(31-42(69)70)22-23-63(36)33-44(73)74/h10-13,36-38,42,69-70H,1-9,14-33H2,(H,51,64)(H,65,66)(H,67,68)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,54,55,79)(H2,52,53,56,57,58)/t36?,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1134.26 g/mol, XLogP of -0.74, 34 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 137482526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).