5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

C28H38N4O7S — CID 146013610

About 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 146013610) has the molecular formula C28H38N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 146013610
• Molecular Formula: C28H38N4O7S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.25
• IUPAC Name: 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C28H38N4O7S/c1-18-19(2)25(20(3)22-13-14-28(4,5)39-24(18)22)40(36,37)32-30-17-29-15-9-12-23(26(33)34)31-27(35)38-16-21-10-7-6-8-11-21/h6-8,10-11,17,23,32H,9,12-16H2,1-5H3,(H,29,30)(H,31,35)(H,33,34)
• InChIKey: LNTBOXLAFGSUJO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 146013610) is 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is LNTBOXLAFGSUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7S/c1-18-19(2)25(20(3)22-13-14-28(4,5)39-24(18)22)40(36,37)32-30-17-29-15-9-12-23(26(33)34)31-27(35)38-16-21-10-7-6-8-11-21/h6-8,10-11,17,23,32H,9,12-16H2,1-5H3,(H,29,30)(H,31,35)(H,33,34).

What are the key properties of 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 574.70 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 146013610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).