2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C60H86F2N16O14 — CID 176814253

About 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814253) has the molecular formula C60H86F2N16O14 and a molecular weight of 1293.44 g/mol. Its IUPAC name is 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176814253
• Molecular Formula: C60H86F2N16O14
• Molecular Weight: 1293.44 g/mol
• Exact Mass: 1292.65
• IUPAC Name: 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-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)N1Cc2cccc(NCCCNC(=O)CCC(=O)NCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C60H86F2N16O14/c1-2-49(80)66-21-22-70-60(92)73-59(63)69-16-7-13-48(57(90)71-33-43-45(61)31-42(79)32-46(43)62)72-58(91)56(40-9-4-3-5-10-40)78-34-41-11-6-12-47(44(41)35-78)64-17-8-18-65-50(81)14-15-51(82)67-19-20-68-52(83)36-74-23-25-75(37-53(84)85)27-29-77(39-55(88)89)30-28-76(26-24-74)38-54(86)87/h3-6,9-12,31-32,48,56,64,79H,2,7-8,13-30,33-39H2,1H3,(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,71,90)(H,72,91)(H,84,85)(H,86,87)(H,88,89)(H4,63,69,70,73,92)/t48-,56+/m1/s1
• InChIKey: XCBRTGLSXJXCJY-FKEWMGAUSA-N
• XLogP: -1.14
• TPSA: 414.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.44
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814253) is 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-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)N1Cc2cccc(NCCCNC(=O)CCC(=O)NCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XCBRTGLSXJXCJY-FKEWMGAUSA-N. The full InChI is InChI=1S/C60H86F2N16O14/c1-2-49(80)66-21-22-70-60(92)73-59(63)69-16-7-13-48(57(90)71-33-43-45(61)31-42(79)32-46(43)62)72-58(91)56(40-9-4-3-5-10-40)78-34-41-11-6-12-47(44(41)35-78)64-17-8-18-65-50(81)14-15-51(82)67-19-20-68-52(83)36-74-23-25-75(37-53(84)85)27-29-77(39-55(88)89)30-28-76(26-24-74)38-54(86)87/h3-6,9-12,31-32,48,56,64,79H,2,7-8,13-30,33-39H2,1H3,(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,71,90)(H,72,91)(H,84,85)(H,86,87)(H,88,89)(H4,63,69,70,73,92)/t48-,56+/m1/s1.

What are the key properties of 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1293.44 g/mol, XLogP of -1.14, 34 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[4-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-4-oxobutanoyl]amino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).