methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

C30H41Cl2N3O5 — CID 89319297

About methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (PubChem CID 89319297) has the molecular formula C30H41Cl2N3O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
• PubChem CID: 89319297
• Molecular Formula: C30H41Cl2N3O5
• Molecular Weight: 594.58 g/mol
• Exact Mass: 593.24
• IUPAC Name: methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)CCN
• InChI: InChI=1S/C30H41Cl2N3O5/c1-20-16-21(2)28(25(17-20)40-27(37)10-13-33)30(3,4)19-26(36)34-24(29(38)39-5)18-22-6-8-23(9-7-22)35(14-11-31)15-12-32/h6-9,16-17,24H,10-15,18-19,33H2,1-5H3,(H,34,36)/t24-/m0/s1
• InChIKey: IALHWMYYRJHUFK-DEOSSOPVSA-N
• XLogP: 4.41
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (CID 89319297) is methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)CCN.

What is the InChIKey of methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?

The InChIKey is IALHWMYYRJHUFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H41Cl2N3O5/c1-20-16-21(2)28(25(17-20)40-27(37)10-13-33)30(3,4)19-26(36)34-24(29(38)39-5)18-22-6-8-23(9-7-22)35(14-11-31)15-12-32/h6-9,16-17,24H,10-15,18-19,33H2,1-5H3,(H,34,36)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?

methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate has a molecular weight of 594.58 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is sourced from PubChem (CID 89319297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).