methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H54BrN5O6 — CID 72735976

About methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 72735976) has the molecular formula C38H54BrN5O6 and a molecular weight of 756.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 72735976
• Molecular Formula: C38H54BrN5O6
• Molecular Weight: 756.78 g/mol
• Exact Mass: 755.33
• IUPAC Name: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)(C)C
• InChI: InChI=1S/C38H54BrN5O6/c1-10-22-40-32(45)30(36(3,4)5)41-34(47)38(49,24-27-15-13-26(11-2)14-16-27)21-12-23-44(25-28-17-19-29(39)20-18-28)43-33(46)31(37(6,7)8)42-35(48)50-9/h10-11,13-20,30-31,49H,1-2,12,21-25H2,3-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t30-,31-,38-/m1/s1
• InChIKey: YTJQHSDHKQFNJM-SQQFMCCZSA-N
• XLogP: 5.28
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 72735976) is methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YTJQHSDHKQFNJM-SQQFMCCZSA-N. The full InChI is InChI=1S/C38H54BrN5O6/c1-10-22-40-32(45)30(36(3,4)5)41-34(47)38(49,24-27-15-13-26(11-2)14-16-27)21-12-23-44(25-28-17-19-29(39)20-18-28)43-33(46)31(37(6,7)8)42-35(48)50-9/h10-11,13-20,30-31,49H,1-2,12,21-25H2,3-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t30-,31-,38-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 756.78 g/mol, XLogP of 5.28, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 72735976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).