N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide

C28H45FN10O7 — CID 169185877

About N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide

N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide (PubChem CID 169185877) has the molecular formula C28H45FN10O7 and a molecular weight of 652.73 g/mol. Its IUPAC name is N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide
• PubChem CID: 169185877
• Molecular Formula: C28H45FN10O7
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.35
• IUPAC Name: N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide
• SMILES: CCCNC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(=N/N)NN)NC(=O)C(C)(C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C28H45FN10O7/c1-6-11-33-26(46)28(5,13-16-9-7-8-10-17(16)29)37-23(43)21(15(2)40)36-20(41)14-34-22(42)18(12-19(38-31)39-32)35-25(45)27(3,4)24(30)44/h7-10,15,18,21,40H,6,11-14,31-32H2,1-5H3,(H2,30,44)(H,33,46)(H,34,42)(H,35,45)(H,36,41)(H,37,43)(H,38,39)/t15-,18+,21+,28+/m1/s1
• InChIKey: UWGHBQLAIIMNKO-YWUDHTJXSA-N
• XLogP: -3.13
• TPSA: 285.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide?

The IUPAC name of N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide (CID 169185877) is N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide.

What is the SMILES notation for N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide?

The canonical SMILES for N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide is CCCNC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(=N/N)NN)NC(=O)C(C)(C)C(N)=O)[C@@H](C)O.

What is the InChIKey of N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide?

The InChIKey is UWGHBQLAIIMNKO-YWUDHTJXSA-N. The full InChI is InChI=1S/C28H45FN10O7/c1-6-11-33-26(46)28(5,13-16-9-7-8-10-17(16)29)37-23(43)21(15(2)40)36-20(41)14-34-22(42)18(12-19(38-31)39-32)35-25(45)27(3,4)24(30)44/h7-10,15,18,21,40H,6,11-14,31-32H2,1-5H3,(H2,30,44)(H,33,46)(H,34,42)(H,35,45)(H,36,41)(H,37,43)(H,38,39)/t15-,18+,21+,28+/m1/s1.

What are the key properties of N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide?

N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide has a molecular weight of 652.73 g/mol, XLogP of -3.13, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 169185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).