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

C62H86F2N16O16 — CID 176814491

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

2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814491) has the molecular formula C62H86F2N16O16 and a molecular weight of 1349.46 g/mol. Its IUPAC name is 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176814491
• Molecular Formula: C62H86F2N16O16
• Molecular Weight: 1349.46 g/mol
• Exact Mass: 1348.64
• IUPAC Name: 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]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](c1ccc(OCCCNC(=O)C[C@H]2NC(=O)[C@@H](CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC2=O)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C62H86F2N16O16/c1-2-50(82)68-18-19-70-62(95)75-61(65)69-15-5-9-47(57(91)71-32-44-45(63)29-42(81)30-46(44)64)73-60(94)56(80-33-40-7-3-4-8-41(40)34-80)39-10-12-43(13-11-39)96-28-6-16-66-51(83)31-49-59(93)72-48(58(92)74-49)14-17-67-52(84)35-76-20-22-77(36-53(85)86)24-26-79(38-55(89)90)27-25-78(23-21-76)37-54(87)88/h3-4,7-8,10-13,29-30,47-49,56,81H,2,5-6,9,14-28,31-38H2,1H3,(H,66,83)(H,67,84)(H,68,82)(H,71,91)(H,72,93)(H,73,94)(H,74,92)(H,85,86)(H,87,88)(H,89,90)(H4,65,69,70,75,95)/t47-,48-,49-,56+/m1/s1
• InChIKey: KBHRBRCHEGXFQM-JTWOZNQQSA-N
• XLogP: -2.31
• TPSA: 440.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.46
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	14
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-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814491) is 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]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-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]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](c1ccc(OCCCNC(=O)C[C@H]2NC(=O)[C@@H](CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC2=O)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.

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

The InChIKey is KBHRBRCHEGXFQM-JTWOZNQQSA-N. The full InChI is InChI=1S/C62H86F2N16O16/c1-2-50(82)68-18-19-70-62(95)75-61(65)69-15-5-9-47(57(91)71-32-44-45(63)29-42(81)30-46(44)64)73-60(94)56(80-33-40-7-3-4-8-41(40)34-80)39-10-12-43(13-11-39)96-28-6-16-66-51(83)31-49-59(93)72-48(58(92)74-49)14-17-67-52(84)35-76-20-22-77(36-53(85)86)24-26-79(38-55(89)90)27-25-78(23-21-76)37-54(87)88/h3-4,7-8,10-13,29-30,47-49,56,81H,2,5-6,9,14-28,31-38H2,1H3,(H,66,83)(H,67,84)(H,68,82)(H,71,91)(H,72,93)(H,73,94)(H,74,92)(H,85,86)(H,87,88)(H,89,90)(H4,65,69,70,75,95)/t47-,48-,49-,56+/m1/s1.

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

2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1349.46 g/mol, XLogP of -2.31, 33 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).