2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H102F2N16O14 — CID 176814300

About 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814300) has the molecular formula C69H102F2N16O14 and a molecular weight of 1417.67 g/mol. Its IUPAC name is 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176814300
• Molecular Formula: C69H102F2N16O14
• Molecular Weight: 1417.67 g/mol
• Exact Mass: 1416.77
• IUPAC Name: 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-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(OCCCN2CCN(C3CCN(C(=O)CCCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)CC2)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C69H102F2N16O14/c1-2-59(89)74-22-23-76-69(100)79-68(72)75-21-8-12-58(66(98)77-42-55-56(70)40-53(88)41-57(55)71)78-67(99)65(87-43-50-10-5-6-11-51(50)44-87)49-14-16-54(17-15-49)101-39-9-24-80-35-37-85(38-36-80)52-18-25-86(26-19-52)61(91)13-4-3-7-20-73-60(90)45-81-27-29-82(46-62(92)93)31-33-84(48-64(96)97)34-32-83(30-28-81)47-63(94)95/h5-6,10-11,14-17,40-41,52,58,65,88H,2-4,7-9,12-13,18-39,42-48H2,1H3,(H,73,90)(H,74,89)(H,77,98)(H,78,99)(H,92,93)(H,94,95)(H,96,97)(H4,72,75,76,79,100)/t58-,65+/m1/s1
• InChIKey: HPXMCNSEXCGRDZ-CHMMMBNGSA-N
• XLogP: 0.98
• TPSA: 380.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.67
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	11
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-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814300) is 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-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-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-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(OCCCN2CCN(C3CCN(C(=O)CCCCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)CC2)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HPXMCNSEXCGRDZ-CHMMMBNGSA-N. The full InChI is InChI=1S/C69H102F2N16O14/c1-2-59(89)74-22-23-76-69(100)79-68(72)75-21-8-12-58(66(98)77-42-55-56(70)40-53(88)41-57(55)71)78-67(99)65(87-43-50-10-5-6-11-51(50)44-87)49-14-16-54(17-15-49)101-39-9-24-80-35-37-85(38-36-80)52-18-25-86(26-19-52)61(91)13-4-3-7-20-73-60(90)45-81-27-29-82(46-62(92)93)31-33-84(48-64(96)97)34-32-83(30-28-81)47-63(94)95/h5-6,10-11,14-17,40-41,52,58,65,88H,2-4,7-9,12-13,18-39,42-48H2,1H3,(H,73,90)(H,74,89)(H,77,98)(H,78,99)(H,92,93)(H,94,95)(H,96,97)(H4,72,75,76,79,100)/t58-,65+/m1/s1.

What are the key properties of 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1417.67 g/mol, XLogP of 0.98, 35 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[6-[4-[4-[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]propyl]piperazin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).