2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C57H82F3N15O16 — CID 171639799

IUPAC2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)NOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C55H81N15O14.C2HF3O2/c1-2-45(72)58-22-23-62-54(82)65-53(56)60-19-6-10-44(51(80)63-34-39-11-17-43(71)18-12-39)64-52(81)50(40-8-4-3-5-9-40)41-13-15-42(16-14-41)57-20-7-21-61-55(83)66-84-33-24-59-46(73)35-67-25-27-68(36-47(74)75)29-31-70(38-49(78)79)32-30-69(28-26-67)37-48(76)77;3-2(4,5)1(6)7/h3-5,8-9,11-18,44,50,57,71H,2,6-7,10,19-38H2,1H3,(H,58,72)(H,59,73)(H,63,80)(H,64,81)(H,74,75)(H,76,77)(H,78,79)(H2,61,66,83)(H4,56,60,62,65,82);(H,6,7)
InChIKeyNUFRNKSYFOXXMN-UHFFFAOYSA-N
MW1290.37 g/mol
LogP-0.50
Rot. Bonds32

About 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 171639799) has the molecular formula C57H82F3N15O16 and a molecular weight of 1290.37 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID171639799
Molecular FormulaC57H82F3N15O16
Molecular Weight1290.37 g/mol
Exact Mass1289.60
IUPAC Name2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)NOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C55H81N15O14.C2HF3O2/c1-2-45(72)58-22-23-62-54(82)65-53(56)60-19-6-10-44(51(80)63-34-39-11-17-43(71)18-12-39)64-52(81)50(40-8-4-3-5-9-40)41-13-15-42(16-14-41)57-20-7-21-61-55(83)66-84-33-24-59-46(73)35-67-25-27-68(36-47(74)75)29-31-70(38-49(78)79)32-30-69(28-26-67)37-48(76)77;3-2(4,5)1(6)7/h3-5,8-9,11-18,44,50,57,71H,2,6-7,10,19-38H2,1H3,(H,58,72)(H,59,73)(H,63,80)(H,64,81)(H,74,75)(H,76,77)(H,78,79)(H2,61,66,83)(H4,56,60,62,65,82);(H,6,7)
InChIKeyNUFRNKSYFOXXMN-UHFFFAOYSA-N
XLogP-0.50
TPSA440.69 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 171639799) is 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)NOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NUFRNKSYFOXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N15O14.C2HF3O2/c1-2-45(72)58-22-23-62-54(82)65-53(56)60-19-6-10-44(51(80)63-34-39-11-17-43(71)18-12-39)64-52(81)50(40-8-4-3-5-9-40)41-13-15-42(16-14-41)57-20-7-21-61-55(83)66-84-33-24-59-46(73)35-67-25-27-68(36-47(74)75)29-31-70(38-49(78)79)32-30-69(28-26-67)37-48(76)77;3-2(4,5)1(6)7/h3-5,8-9,11-18,44,50,57,71H,2,6-7,10,19-38H2,1H3,(H,58,72)(H,59,73)(H,63,80)(H,64,81)(H,74,75)(H,76,77)(H,78,79)(H2,61,66,83)(H4,56,60,62,65,82);(H,6,7).
What are the key properties of 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1290.37 g/mol, XLogP of -0.50, 32 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[4-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171639799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).