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1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C26H39ClN6O4 — CID 158843890

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C26H39ClN6O4/c1-4-21(34)17(7-5-13-30-25(28)29)15-22(35)20-8-6-14-33(20)24(36)23(16(2)3)32-26(37)31-19-11-9-18(27)10-12-19/h9-12,16-17,20,23H,4-8,13-15H2,1-3H3,(H4,28,29,30)(H2,31,32,37)/t17-,20+,23+/m1/s1
InChIKeyWSUFLUHNXQCBRK-MONBJTKQSA-N
MW535.09 g/mol
LogP3.09
Rot. Bonds13

About 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 158843890) has the molecular formula C26H39ClN6O4 and a molecular weight of 535.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID158843890
Molecular FormulaC26H39ClN6O4
Molecular Weight535.09 g/mol
Exact Mass534.27
IUPAC Name1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C26H39ClN6O4/c1-4-21(34)17(7-5-13-30-25(28)29)15-22(35)20-8-6-14-33(20)24(36)23(16(2)3)32-26(37)31-19-11-9-18(27)10-12-19/h9-12,16-17,20,23H,4-8,13-15H2,1-3H3,(H4,28,29,30)(H2,31,32,37)/t17-,20+,23+/m1/s1
InChIKeyWSUFLUHNXQCBRK-MONBJTKQSA-N
XLogP3.09
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 158843890) is 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is WSUFLUHNXQCBRK-MONBJTKQSA-N. The full InChI is InChI=1S/C26H39ClN6O4/c1-4-21(34)17(7-5-13-30-25(28)29)15-22(35)20-8-6-14-33(20)24(36)23(16(2)3)32-26(37)31-19-11-9-18(27)10-12-19/h9-12,16-17,20,23H,4-8,13-15H2,1-3H3,(H4,28,29,30)(H2,31,32,37)/t17-,20+,23+/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 535.09 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 158843890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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