methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C37H46N4O7S — CID 86622252

About methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 86622252) has the molecular formula C37H46N4O7S and a molecular weight of 690.86 g/mol. Its IUPAC name is methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
• PubChem CID: 86622252
• Molecular Formula: C37H46N4O7S
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.31
• IUPAC Name: methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
• SMILES: COC(=O)C[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H46N4O7S/c1-22-23(2)34(24(3)26-17-18-37(4,5)48-33(22)26)49(44,45)41-35(38)39-19-11-12-25(20-32(42)46-6)40-36(43)47-21-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h7-10,13-16,25,31H,11-12,17-21H2,1-6H3,(H,40,43)(H3,38,39,41)/t25-/m0/s1
• InChIKey: AWWSDPCCEBGXPS-VWLOTQADSA-N
• XLogP: 5.56
• TPSA: 158.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The IUPAC name of methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 86622252) is methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The canonical SMILES for methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is COC(=O)C[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The InChIKey is AWWSDPCCEBGXPS-VWLOTQADSA-N. The full InChI is InChI=1S/C37H46N4O7S/c1-22-23(2)34(24(3)26-17-18-37(4,5)48-33(22)26)49(44,45)41-35(38)39-19-11-12-25(20-32(42)46-6)40-36(43)47-21-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h7-10,13-16,25,31H,11-12,17-21H2,1-6H3,(H,40,43)(H3,38,39,41)/t25-/m0/s1.

What are the key properties of methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 690.86 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 86622252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).