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

C40H47N5O6 — CID 59511526

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

methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59511526) has the molecular formula C40H47N5O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59511526
• Molecular Formula: C40H47N5O6
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.35
• IUPAC Name: methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CC[C@](O)(Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
• InChI: InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-16-18-29(19-17-28)31-14-10-21-41-25-31)22-20-40(50,24-27-11-6-5-7-12-27)37(48)42-34-32-15-9-8-13-30(32)23-33(34)46/h5-19,21,25,33-35,46,50H,20,22-24,26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34?,35-,40+/m1/s1
• InChIKey: DEWMMLXUMBSCSB-ZGYDAAENSA-N
• XLogP: 4.49
• TPSA: 153.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	4.49
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-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59511526) is methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CC[C@](O)(Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C.

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

The InChIKey is DEWMMLXUMBSCSB-ZGYDAAENSA-N. The full InChI is InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-16-18-29(19-17-28)31-14-10-21-41-25-31)22-20-40(50,24-27-11-6-5-7-12-27)37(48)42-34-32-15-9-8-13-30(32)23-33(34)46/h5-19,21,25,33-35,46,50H,20,22-24,26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34?,35-,40+/m1/s1.

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

methyl N-[(2S)-1-[2-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 693.85 g/mol, XLogP of 4.49, 13 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-[(3R)-3-benzyl-3-hydroxy-4-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59511526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).