ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate

C22H32ClN5O5 — CID 170570549

About ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate

ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate (PubChem CID 170570549) has the molecular formula C22H32ClN5O5 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate
• PubChem CID: 170570549
• Molecular Formula: C22H32ClN5O5
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.21
• IUPAC Name: ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate
• SMILES: CCOC(=O)CNNC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)C1CC1
• InChI: InChI=1S/C22H32ClN5O5/c1-5-33-16(29)11-25-28-20(31)17(12-6-7-12)26-21(32)18(22(2,3)4)27-19(30)13-8-9-15(24)14(23)10-13/h8-10,12,17-18,25H,5-7,11,24H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)/t17?,18-/m1/s1
• InChIKey: RGQBVTORBWPVSK-QRWMCTBCSA-N
• XLogP: 1.15
• TPSA: 151.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate (CID 170570549) is ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate is CCOC(=O)CNNC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)C1CC1.

What is the InChIKey of ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate?

The InChIKey is RGQBVTORBWPVSK-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H32ClN5O5/c1-5-33-16(29)11-25-28-20(31)17(12-6-7-12)26-21(32)18(22(2,3)4)27-19(30)13-8-9-15(24)14(23)10-13/h8-10,12,17-18,25H,5-7,11,24H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)/t17?,18-/m1/s1.

What are the key properties of ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate?

ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate has a molecular weight of 481.98 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-cyclopropylacetyl]hydrazinyl]acetate is sourced from PubChem (CID 170570549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).