butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H38Br2N2O4 — CID 150129045

About butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 150129045) has the molecular formula C24H38Br2N2O4 and a molecular weight of 578.39 g/mol. Its IUPAC name is butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 150129045
• Molecular Formula: C24H38Br2N2O4
• Molecular Weight: 578.39 g/mol
• Exact Mass: 576.12
• IUPAC Name: butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCCCOC(=O)C[C@@H](Cc1cc(N(CCBr)CCBr)ccc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38Br2N2O4/c1-6-7-14-31-22(29)17-20(27-23(30)32-24(3,4)5)15-19-16-21(9-8-18(19)2)28(12-10-25)13-11-26/h8-9,16,20H,6-7,10-15,17H2,1-5H3,(H,27,30)/t20-/m1/s1
• InChIKey: FAVRLEQRZGUKKD-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 150129045) is butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCOC(=O)C[C@@H](Cc1cc(N(CCBr)CCBr)ccc1C)NC(=O)OC(C)(C)C.

What is the InChIKey of butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is FAVRLEQRZGUKKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H38Br2N2O4/c1-6-7-14-31-22(29)17-20(27-23(30)32-24(3,4)5)15-19-16-21(9-8-18(19)2)28(12-10-25)13-11-26/h8-9,16,20H,6-7,10-15,17H2,1-5H3,(H,27,30)/t20-/m1/s1.

What are the key properties of butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 578.39 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 150129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).