1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C130H207N27O35S4 — CID 158097173

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 158097173) has the molecular formula C130H207N27O35S4 and a molecular weight of 2836.51 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 158097173
• Molecular Formula: C130H207N27O35S4
• Molecular Weight: 2836.51 g/mol
• Exact Mass: 2834.41
• IUPAC Name: 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)CCCOCCCC(=O)c2cc(NC(=O)NCCOCCOCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC3)cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)c2)N1.NCCOCCOCCNC(=O)Nc1cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)c1.O=COCN1CCN(COC=O)CCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C63H101N13O16S2.C47H75N9O9S2.C20H31N5O10/c64-61-69-51-40-93-55(59(51)71-61)15-3-1-9-49(79)11-5-27-87-29-7-13-53(81)46-35-47(54(82)14-8-30-88-28-6-12-50(80)10-2-4-16-56-60-52(41-94-56)70-62(65)72-60)37-48(36-46)68-63(86)67-18-32-90-34-33-89-31-17-66-57(83)38-73-19-20-74(39-58(84)85)22-24-76(43-92-45-78)26-25-75(23-21-73)42-91-44-77;48-17-23-64-25-26-65-24-18-51-47(61)52-34-28-32(39(59)13-7-21-62-19-5-11-35(57)9-1-3-15-41-43-37(30-66-41)53-45(49)55-43)27-33(29-34)40(60)14-8-22-63-20-6-12-36(58)10-2-4-16-42-44-38(31-67-42)54-46(50)56-44;26-15-33-13-23-7-5-21(11-19(30)31)3-4-22(6-8-24(10-9-23)14-34-16-27)12-20(32)35-25-17(28)1-2-18(25)29/h35-37,44-45,51-52,55-56,59-60H,1-34,38-43H2,(H,66,83)(H,84,85)(H3,64,69,71)(H3,65,70,72)(H2,67,68,86);27-29,37-38,41-44H,1-26,30-31,48H2,(H3,49,53,55)(H3,50,54,56)(H2,51,52,61);15-16H,1-14H2,(H,30,31)/t51-,52-,55-,56-,59-,60-;37-,38-,41-,42-,43-,44-;/m00./s1
• InChIKey: FOUSHSHCOSECND-POFOCOARSA-N
• XLogP: 3.12
• TPSA: 818.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 58
• Rotatable Bonds: 96
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2836.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 158097173) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)CCCOCCCC(=O)c2cc(NC(=O)NCCOCCOCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC3)cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)c2)N1.NCCOCCOCCNC(=O)Nc1cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)cc(C(=O)CCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)c1.O=COCN1CCN(COC=O)CCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FOUSHSHCOSECND-POFOCOARSA-N. The full InChI is InChI=1S/C63H101N13O16S2.C47H75N9O9S2.C20H31N5O10/c64-61-69-51-40-93-55(59(51)71-61)15-3-1-9-49(79)11-5-27-87-29-7-13-53(81)46-35-47(54(82)14-8-30-88-28-6-12-50(80)10-2-4-16-56-60-52(41-94-56)70-62(65)72-60)37-48(36-46)68-63(86)67-18-32-90-34-33-89-31-17-66-57(83)38-73-19-20-74(39-58(84)85)22-24-76(43-92-45-78)26-25-75(23-21-73)42-91-44-77;48-17-23-64-25-26-65-24-18-51-47(61)52-34-28-32(39(59)13-7-21-62-19-5-11-35(57)9-1-3-15-41-43-37(30-66-41)53-45(49)55-43)27-33(29-34)40(60)14-8-22-63-20-6-12-36(58)10-2-4-16-42-44-38(31-67-42)54-46(50)56-44;26-15-33-13-23-7-5-21(11-19(30)31)3-4-22(6-8-24(10-9-23)14-34-16-27)12-20(32)35-25-17(28)1-2-18(25)29/h35-37,44-45,51-52,55-56,59-60H,1-34,38-43H2,(H,66,83)(H,84,85)(H3,64,69,71)(H3,65,70,72)(H2,67,68,86);27-29,37-38,41-44H,1-26,30-31,48H2,(H3,49,53,55)(H3,50,54,56)(H2,51,52,61);15-16H,1-14H2,(H,30,31)/t51-,52-,55-,56-,59-,60-;37-,38-,41-,42-,43-,44-;/m00./s1.

What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2836.51 g/mol, XLogP of 3.12, 96 rotatable bonds, 16 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]urea;2-[4-[2-[2-[2-[2-[[3,5-bis[4-[8-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]butanoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 158097173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).