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

C39H47N5O7 — CID 11672056

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

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11672056) has the molecular formula C39H47N5O7 and a molecular weight of 697.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11672056
• Molecular Formula: C39H47N5O7
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.35
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2c(C)noc2C)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C39H47N5O7/c1-24-32(25(2)51-43-24)28-18-16-27(17-19-28)22-44(42-35(46)34(38(3,4)5)41-37(48)50-6)23-39(49,21-26-12-8-7-9-13-26)36(47)40-33-30-15-11-10-14-29(30)20-31(33)45/h7-19,31,33-34,45,49H,20-23H2,1-6H3,(H,40,47)(H,41,48)(H,42,46)/t31-,33+,34-,39+/m1/s1
• InChIKey: UDXFVUKEFBJVDS-VFFWHYEPSA-N
• XLogP: 4.31
• TPSA: 166.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11672056) is methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2c(C)noc2C)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C.

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

The InChIKey is UDXFVUKEFBJVDS-VFFWHYEPSA-N. The full InChI is InChI=1S/C39H47N5O7/c1-24-32(25(2)51-43-24)28-18-16-27(17-19-28)22-44(42-35(46)34(38(3,4)5)41-37(48)50-6)23-39(49,21-26-12-8-7-9-13-26)36(47)40-33-30-15-11-10-14-29(30)20-31(33)45/h7-19,31,33-34,45,49H,20-23H2,1-6H3,(H,40,47)(H,41,48)(H,42,46)/t31-,33+,34-,39+/m1/s1.

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

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 697.83 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11672056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).