2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C59H79F2N13O15S — CID 171507747

About 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 171507747) has the molecular formula C59H79F2N13O15S and a molecular weight of 1280.42 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• PubChem CID: 171507747
• Molecular Formula: C59H79F2N13O15S
• Molecular Weight: 1280.42 g/mol
• Exact Mass: 1279.55
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CNC(=O)CCC(=O)Nc2cncc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(F)cc(F)c5)c3-4)c2)C(=O)N2CCN(CCSO)CC2)CC1.O=CO
• InChI: InChI=1S/C58H77F2N13O13S.CH2O2/c1-5-66-8-10-68(12-13-70(35-53(79)80)15-14-69(11-9-66)34-52(77)78)33-51(76)64-46(56(81)71-18-16-67(17-19-71)21-23-87-83)32-62-49(74)6-7-50(75)63-41-24-38(30-61-31-41)43-28-44-48(29-47(43)84-4)86-36-45-54(57(82)72-20-22-85-37-58(72,2)3)65-73(55(44)45)42-26-39(59)25-40(60)27-42;2-1-3/h24-31,46,83H,5-23,32-37H2,1-4H3,(H,62,74)(H,63,75)(H,64,76)(H,77,78)(H,79,80);1H,(H,2,3)
• InChIKey: VBGPWDXBCAJRHK-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 334.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.42
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 171507747) is 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CNC(=O)CCC(=O)Nc2cncc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(F)cc(F)c5)c3-4)c2)C(=O)N2CCN(CCSO)CC2)CC1.O=CO.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The InChIKey is VBGPWDXBCAJRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77F2N13O13S.CH2O2/c1-5-66-8-10-68(12-13-70(35-53(79)80)15-14-69(11-9-66)34-52(77)78)33-51(76)64-46(56(81)71-18-16-67(17-19-71)21-23-87-83)32-62-49(74)6-7-50(75)63-41-24-38(30-61-31-41)43-28-44-48(29-47(43)84-4)86-36-45-54(57(82)72-20-22-85-37-58(72,2)3)65-73(55(44)45)42-26-39(59)25-40(60)27-42;2-1-3/h24-31,46,83H,5-23,32-37H2,1-4H3,(H,62,74)(H,63,75)(H,64,76)(H,77,78)(H,79,80);1H,(H,2,3).

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 1280.42 g/mol, XLogP of 1.81, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[[3-[[4-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-4-oxobutanoyl]amino]-1-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 171507747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).