2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C61H87N17O15 — CID 175615308

About 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175615308) has the molecular formula C61H87N17O15 and a molecular weight of 1298.47 g/mol. Its IUPAC name is 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175615308
• Molecular Formula: C61H87N17O15
• Molecular Weight: 1298.47 g/mol
• Exact Mass: 1297.66
• IUPAC Name: 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-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(NCCCNc2c(NCCNC(=O)[C@@H](CN)NC(C=O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C61H87N17O15/c1-2-48(81)65-22-25-70-61(93)74-60(63)69-19-6-10-45(57(90)71-35-40-11-17-44(80)18-12-40)73-59(92)52(41-8-4-3-5-9-41)42-13-15-43(16-14-42)64-20-7-21-66-53-54(56(89)55(53)88)67-23-24-68-58(91)46(34-62)72-47(39-79)78-32-30-76(37-50(84)85)28-26-75(36-49(82)83)27-29-77(31-33-78)38-51(86)87/h3-5,8-9,11-18,39,45-47,52,64,66-67,72,80H,2,6-7,10,19-38,62H2,1H3,(H,65,81)(H,68,91)(H,71,90)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,63,69,70,74,93)/t45-,46-,47?,52-/m1/s1
• InChIKey: BEHOHDLAJAHRDN-DFDWDAOASA-N
• XLogP: -2.80
• TPSA: 466.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.47
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175615308) is 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-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(NCCCNc2c(NCCNC(=O)[C@@H](CN)NC(C=O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is BEHOHDLAJAHRDN-DFDWDAOASA-N. The full InChI is InChI=1S/C61H87N17O15/c1-2-48(81)65-22-25-70-61(93)74-60(63)69-19-6-10-45(57(90)71-35-40-11-17-44(80)18-12-40)73-59(92)52(41-8-4-3-5-9-41)42-13-15-43(16-14-42)64-20-7-21-66-53-54(56(89)55(53)88)67-23-24-68-58(91)46(34-62)72-47(39-79)78-32-30-76(37-50(84)85)28-26-75(36-49(82)83)27-29-77(31-33-78)38-51(86)87/h3-5,8-9,11-18,39,45-47,52,64,66-67,72,80H,2,6-7,10,19-38,62H2,1H3,(H,65,81)(H,68,91)(H,71,90)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,63,69,70,74,93)/t45-,46-,47?,52-/m1/s1.

What are the key properties of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1298.47 g/mol, XLogP of -2.80, 37 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[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]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175615308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).