2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one

C83H127FN12O27S3 — CID 172952593

About 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one (PubChem CID 172952593) has the molecular formula C83H127FN12O27S3 and a molecular weight of 1839.19 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one
• PubChem CID: 172952593
• Molecular Formula: C83H127FN12O27S3
• Molecular Weight: 1839.19 g/mol
• Exact Mass: 1837.81
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one
• SMILES: CCCOCCCC(=O)COCC(C)=O.COCCOCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc([18F])cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C72H107FN12O23S3.C11H20O4/c1-100-25-26-101-22-8-13-60(87)57-45-109-48-66(93)82-56(12-5-6-18-76-63(90)42-107-43-64(91)77-20-23-102-27-29-104-31-33-106-34-32-105-30-28-103-24-21-78-65(92)44-108-81-40-50-14-16-54(73)17-15-50)71(99)85-59-47-111-110-46-58(62(89)38-52(69(97)83-57)35-49-9-3-2-4-10-49)84-70(98)53(39-67(94)95)36-55(86)41-80-68(96)51(37-61(59)88)11-7-19-79-72(74)75;1-3-6-14-7-4-5-11(13)9-15-8-10(2)12/h2-4,9-10,14-17,40,51-53,56-59H,5-8,11-13,18-39,41-48H2,1H3,(H,76,90)(H,77,91)(H,78,92)(H,80,96)(H,82,93)(H,83,97)(H,84,98)(H,85,99)(H,94,95)(H4,74,75,79);3-9H2,1-2H3/b81-40+;/t51-,52-,53+,56+,57+,58+,59+;/m1./s1/i73-1
• InChIKey: QVULPWZDRJVLNZ-UCMGPUTPSA-N
• XLogP: 0.87
• TPSA: 550.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.19
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one?

The IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one (CID 172952593) is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one.

What is the SMILES notation for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one?

The canonical SMILES for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one is CCCOCCCC(=O)COCC(C)=O.COCCOCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc([18F])cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one?

The InChIKey is QVULPWZDRJVLNZ-UCMGPUTPSA-N. The full InChI is InChI=1S/C72H107FN12O23S3.C11H20O4/c1-100-25-26-101-22-8-13-60(87)57-45-109-48-66(93)82-56(12-5-6-18-76-63(90)42-107-43-64(91)77-20-23-102-27-29-104-31-33-106-34-32-105-30-28-103-24-21-78-65(92)44-108-81-40-50-14-16-54(73)17-15-50)71(99)85-59-47-111-110-46-58(62(89)38-52(69(97)83-57)35-49-9-3-2-4-10-49)84-70(98)53(39-67(94)95)36-55(86)41-80-68(96)51(37-61(59)88)11-7-19-79-72(74)75;1-3-6-14-7-4-5-11(13)9-15-8-10(2)12/h2-4,9-10,14-17,40,51-53,56-59H,5-8,11-13,18-39,41-48H2,1H3,(H,76,90)(H,77,91)(H,78,92)(H,80,96)(H,82,93)(H,83,97)(H,84,98)(H,85,99)(H,94,95)(H4,74,75,79);3-9H2,1-2H3/b81-40+;/t51-,52-,53+,56+,57+,58+,59+;/m1./s1/i73-1;.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one?

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one has a molecular weight of 1839.19 g/mol, XLogP of 0.87, 57 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-10-[4-(2-methoxyethoxy)butanoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;1-(2-oxopropoxy)-5-propoxypentan-2-one is sourced from PubChem (CID 172952593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).