2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C57H84F2N14O13 — CID 177167025

About 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 177167025) has the molecular formula C57H84F2N14O13 and a molecular weight of 1211.38 g/mol. Its IUPAC name is 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• PubChem CID: 177167025
• Molecular Formula: C57H84F2N14O13
• Molecular Weight: 1211.38 g/mol
• Exact Mass: 1210.63
• IUPAC Name: 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• SMILES: CCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1cccc(NCCCNC(=O)CCOCCNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.O=CO
• InChI: InChI=1S/C56H82F2N14O11.CH2O2/c1-3-60-56(82)67-55(59)64-16-8-14-47(53(80)65-33-44-45(57)31-43(73)32-46(44)58)66-54(81)52(72-34-40-10-5-6-11-41(40)35-72)39-12-7-13-42(30-39)61-17-9-18-62-48(74)15-28-83-29-19-63-49(75)36-69-22-20-68(4-2)21-23-70(37-50(76)77)26-27-71(25-24-69)38-51(78)79;2-1-3/h5-7,10-13,30-32,47,52,61,73H,3-4,8-9,14-29,33-38H2,1-2H3,(H,62,74)(H,63,75)(H,65,80)(H,66,81)(H,76,77)(H,78,79)(H4,59,60,64,67,82);1H,(H,2,3)
• InChIKey: PYYZIZDFIBYVHK-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 365.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.38
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The IUPAC name of 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 177167025) is 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The canonical SMILES for 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1cccc(NCCCNC(=O)CCOCCNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.O=CO.

What is the InChIKey of 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The InChIKey is PYYZIZDFIBYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82F2N14O11.CH2O2/c1-3-60-56(82)67-55(59)64-16-8-14-47(53(80)65-33-44-45(57)31-43(73)32-46(44)58)66-54(81)52(72-34-40-10-5-6-11-41(40)35-72)39-12-7-13-42(30-39)61-17-9-18-62-48(74)15-28-83-29-19-63-49(75)36-69-22-20-68(4-2)21-23-70(37-50(76)77)26-27-71(25-24-69)38-51(78)79;2-1-3/h5-7,10-13,30-32,47,52,61,73H,3-4,8-9,14-29,33-38H2,1-2H3,(H,62,74)(H,63,75)(H,65,80)(H,66,81)(H,76,77)(H,78,79)(H4,59,60,64,67,82);1H,(H,2,3).

What are the key properties of 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 1211.38 g/mol, XLogP of 0.50, 30 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[2-[3-[3-[3-[2-[[5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 177167025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).