methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H39BrN4O5 — CID 11844823

About methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11844823) has the molecular formula C32H39BrN4O5 and a molecular weight of 639.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11844823
• Molecular Formula: C32H39BrN4O5
• Molecular Weight: 639.59 g/mol
• Exact Mass: 638.21
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H39BrN4O5/c1-31(2,3)27(35-30(40)42-4)28(38)36-37(21-25-15-17-26(33)18-16-25)22-32(41,19-23-11-7-5-8-12-23)29(39)34-20-24-13-9-6-10-14-24/h5-18,27,41H,19-22H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t27-,32+/m1/s1
• InChIKey: LCJVFAHAHGVSOO-ZUKKLESISA-N
• XLogP: 4.34
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11844823) is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LCJVFAHAHGVSOO-ZUKKLESISA-N. The full InChI is InChI=1S/C32H39BrN4O5/c1-31(2,3)27(35-30(40)42-4)28(38)36-37(21-25-15-17-26(33)18-16-25)22-32(41,19-23-11-7-5-8-12-23)29(39)34-20-24-13-9-6-10-14-24/h5-18,27,41H,19-22H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t27-,32+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 639.59 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).