methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H48N4O6S — CID 24800701

About methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24800701) has the molecular formula C40H48N4O6S and a molecular weight of 712.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24800701
• Molecular Formula: C40H48N4O6S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.33
• IUPAC Name: methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccsc2)cc1)C(C)(C)C
• InChI: InChI=1S/C40H48N4O6S/c1-39(2,3)35(42-38(48)50-4)36(46)43-44(25-28-15-17-29(18-16-28)31-19-22-51-26-31)21-10-20-40(49,24-27-11-6-5-7-12-27)37(47)41-34-32-14-9-8-13-30(32)23-33(34)45/h5-9,11-19,22,26,33-35,45,49H,10,20-21,23-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35-,40-/m1/s1
• InChIKey: OHWLHRVHIJTYST-UKVDXBKXSA-N
• XLogP: 5.55
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24800701) is methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccsc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OHWLHRVHIJTYST-UKVDXBKXSA-N. The full InChI is InChI=1S/C40H48N4O6S/c1-39(2,3)35(42-38(48)50-4)36(46)43-44(25-28-15-17-29(18-16-28)31-19-22-51-26-31)21-10-20-40(49,24-27-11-6-5-7-12-27)37(47)41-34-32-14-9-8-13-30(32)23-33(34)45/h5-9,11-19,22,26,33-35,45,49H,10,20-21,23-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35-,40-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 712.91 g/mol, XLogP of 5.55, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(4R)-4-benzyl-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24800701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).