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

C64H92N16O14 — CID 177373517

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

2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177373517) has the molecular formula C64H92N16O14 and a molecular weight of 1309.54 g/mol. Its IUPAC name is 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177373517
• Molecular Formula: C64H92N16O14
• Molecular Weight: 1309.54 g/mol
• Exact Mass: 1308.70
• IUPAC Name: 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-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](c1cccc(NCCCNc2c(NCCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C64H92N16O14/c1-2-51(82)68-26-27-72-64(94)75-63(65)71-23-10-16-50(61(92)73-37-44-17-19-49(81)20-18-44)74-62(93)58(80-38-46-12-5-6-13-47(46)39-80)45-14-9-15-48(36-45)66-24-11-25-70-57-56(59(90)60(57)91)69-22-8-4-3-7-21-67-52(83)40-76-28-30-77(41-53(84)85)32-34-79(43-55(88)89)35-33-78(31-29-76)42-54(86)87/h5-6,9,12-15,17-20,36,50,58,66,69-70,81H,2-4,7-8,10-11,16,21-35,37-43H2,1H3,(H,67,83)(H,68,82)(H,73,92)(H,74,93)(H,84,85)(H,86,87)(H,88,89)(H4,65,71,72,75,94)/t50-,58+/m1/s1
• InChIKey: PDUBMNMXYGXMEZ-XXFNHMSASA-N
• XLogP: 0.24
• TPSA: 414.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.54
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177373517) is 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-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](c1cccc(NCCCNc2c(NCCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.

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

The InChIKey is PDUBMNMXYGXMEZ-XXFNHMSASA-N. The full InChI is InChI=1S/C64H92N16O14/c1-2-51(82)68-26-27-72-64(94)75-63(65)71-23-10-16-50(61(92)73-37-44-17-19-49(81)20-18-44)74-62(93)58(80-38-46-12-5-6-13-47(46)39-80)45-14-9-15-48(36-45)66-24-11-25-70-57-56(59(90)60(57)91)69-22-8-4-3-7-21-67-52(83)40-76-28-30-77(41-53(84)85)32-34-79(43-55(88)89)35-33-78(31-29-76)42-54(86)87/h5-6,9,12-15,17-20,36,50,58,66,69-70,81H,2-4,7-8,10-11,16,21-35,37-43H2,1H3,(H,67,83)(H,68,82)(H,73,92)(H,74,93)(H,84,85)(H,86,87)(H,88,89)(H4,65,71,72,75,94)/t50-,58+/m1/s1.

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

2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1309.54 g/mol, XLogP of 0.24, 37 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[[2-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).