2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C63H89F2N17O15 — CID 176814336

About 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814336) has the molecular formula C63H89F2N17O15 and a molecular weight of 1362.50 g/mol. Its IUPAC name is 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176814336
• Molecular Formula: C63H89F2N17O15
• Molecular Weight: 1362.50 g/mol
• Exact Mass: 1361.67
• IUPAC Name: 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-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)C[C@H]3NC(=O)[C@@H](CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)NC3=O)c2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C63H89F2N17O15/c1-2-51(84)70-20-21-72-63(97)77-62(66)71-17-8-14-48(58(93)73-33-43-45(64)30-42(83)31-46(43)65)75-61(96)57(40-10-4-3-5-11-40)82-34-41-12-6-13-47(44(41)35-82)67-18-9-19-68-52(85)32-50-60(95)74-49(59(94)76-50)15-7-16-69-53(86)36-78-22-24-79(37-54(87)88)26-28-81(39-56(91)92)29-27-80(25-23-78)38-55(89)90/h3-6,10-13,30-31,48-50,57,67,83H,2,7-9,14-29,32-39H2,1H3,(H,68,85)(H,69,86)(H,70,84)(H,73,93)(H,74,95)(H,75,96)(H,76,94)(H,87,88)(H,89,90)(H,91,92)(H4,66,71,72,77,97)/t48-,49-,50-,57+/m1/s1
• InChIKey: WQGMSSQVLNULAF-DWWJDBRRSA-N
• XLogP: -1.89
• TPSA: 443.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.50
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814336) is 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-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)C[C@H]3NC(=O)[C@@H](CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)NC3=O)c2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WQGMSSQVLNULAF-DWWJDBRRSA-N. The full InChI is InChI=1S/C63H89F2N17O15/c1-2-51(84)70-20-21-72-63(97)77-62(66)71-17-8-14-48(58(93)73-33-43-45(64)30-42(83)31-46(43)65)75-61(96)57(40-10-4-3-5-11-40)82-34-41-12-6-13-47(44(41)35-82)67-18-9-19-68-52(85)32-50-60(95)74-49(59(94)76-50)15-7-16-69-53(86)36-78-22-24-79(37-54(87)88)26-28-81(39-56(91)92)29-27-80(25-23-78)38-55(89)90/h3-6,10-13,30-31,48-50,57,67,83H,2,7-9,14-29,32-39H2,1H3,(H,68,85)(H,69,86)(H,70,84)(H,73,93)(H,74,95)(H,75,96)(H,76,94)(H,87,88)(H,89,90)(H,91,92)(H4,66,71,72,77,97)/t48-,49-,50-,57+/m1/s1.

What are the key properties of 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1362.50 g/mol, XLogP of -1.89, 34 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[(2R,5R)-5-[2-[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]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).