2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H89N15O14 — CID 175615345

About 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175615345) has the molecular formula C64H89N15O14 and a molecular weight of 1292.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175615345
• Molecular Formula: C64H89N15O14
• Molecular Weight: 1292.51 g/mol
• Exact Mass: 1291.67
• IUPAC Name: 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)c1ccc(NCCCNC(=O)c2ccc(C(=O)NCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C64H89N15O14/c1-2-53(81)68-30-31-72-64(93)75-63(65)71-27-8-12-52(61(91)73-40-45-13-23-51(80)24-14-45)74-62(92)58(46-10-4-3-5-11-46)47-19-21-50(22-20-47)66-28-9-29-70-60(90)49-17-15-48(16-18-49)59(89)69-26-7-6-25-67-54(82)41-76-32-34-77(42-55(83)84)36-38-79(44-57(87)88)39-37-78(35-33-76)43-56(85)86/h3-5,10-11,13-24,52,58,66,80H,2,6-9,12,25-44H2,1H3,(H,67,82)(H,68,81)(H,69,89)(H,70,90)(H,73,91)(H,74,92)(H,83,84)(H,85,86)(H,87,88)(H4,65,71,72,75,93)/t52-,58-/m1/s1
• InChIKey: OCPVQAMQGHKUMR-MYJRQBKESA-N
• XLogP: 0.58
• TPSA: 411.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.51
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175615345) is 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)c1ccc(NCCCNC(=O)c2ccc(C(=O)NCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is OCPVQAMQGHKUMR-MYJRQBKESA-N. The full InChI is InChI=1S/C64H89N15O14/c1-2-53(81)68-30-31-72-64(93)75-63(65)71-27-8-12-52(61(91)73-40-45-13-23-51(80)24-14-45)74-62(92)58(46-10-4-3-5-11-46)47-19-21-50(22-20-47)66-28-9-29-70-60(90)49-17-15-48(16-18-49)59(89)69-26-7-6-25-67-54(82)41-76-32-34-77(42-55(83)84)36-38-79(44-57(87)88)39-37-78(35-33-76)43-56(85)86/h3-5,10-11,13-24,52,58,66,80H,2,6-9,12,25-44H2,1H3,(H,67,82)(H,68,81)(H,69,89)(H,70,90)(H,73,91)(H,74,92)(H,83,84)(H,85,86)(H,87,88)(H4,65,71,72,75,93)/t52-,58-/m1/s1.

What are the key properties of 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1292.51 g/mol, XLogP of 0.58, 35 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175615345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).