(Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium

C30H49FN9O8+ — CID 169185864

About (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium

(Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium (PubChem CID 169185864) has the molecular formula C30H49FN9O8+ and a molecular weight of 682.78 g/mol. Its IUPAC name is (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium.

Molecular Properties

• Compound Name: (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium
• PubChem CID: 169185864
• Molecular Formula: C30H49FN9O8+
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.37
• IUPAC Name: (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium
• SMILES: CC(C)[C@@H](C)NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(NN)=[NH+]/N)NC(=O)C(C)(C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C30H48FN9O8/c1-15(2)16(3)35-27(46)30(7,13-18-10-8-9-11-19(18)31)38-25(44)23(17(4)41)37-22(42)14-34-24(43)20(12-21(39-32)40-33)36-26(45)29(5,6)28(47)48/h8-11,15-17,20,23,41H,12-14,32-33H2,1-7H3,(H,34,43)(H,35,46)(H,36,45)(H,37,42)(H,38,44)(H,39,40)(H,47,48)/p+1/t16-,17-,20+,23+,30+/m1/s1
• InChIKey: VCUMNCKUDHVEGX-MAPRFDIGSA-O
• XLogP: -3.81
• TPSA: 281.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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 (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium?

The IUPAC name of (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium (CID 169185864) is (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium.

What is the SMILES notation for (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium?

The canonical SMILES for (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium is CC(C)[C@@H](C)NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(NN)=[NH+]/N)NC(=O)C(C)(C)C(=O)O)[C@@H](C)O.

What is the InChIKey of (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium?

The InChIKey is VCUMNCKUDHVEGX-MAPRFDIGSA-O. The full InChI is InChI=1S/C30H48FN9O8/c1-15(2)16(3)35-27(46)30(7,13-18-10-8-9-11-19(18)31)38-25(44)23(17(4)41)37-22(42)14-34-24(43)20(12-21(39-32)40-33)36-26(45)29(5,6)28(47)48/h8-11,15-17,20,23,41H,12-14,32-33H2,1-7H3,(H,34,43)(H,35,46)(H,36,45)(H,37,42)(H,38,44)(H,39,40)(H,47,48)/p+1/t16-,17-,20+,23+,30+/m1/s1.

What are the key properties of (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium?

(Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium has a molecular weight of 682.78 g/mol, XLogP of -3.81, 17 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-amino-[(3S)-3-[(2-carboxy-2-methylpropanoyl)amino]-4-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-hydrazinyl-4-oxobutylidene]azanium is sourced from PubChem (CID 169185864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).