tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C33H48N2O7S — CID 102246939

About tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 102246939) has the molecular formula C33H48N2O7S and a molecular weight of 616.82 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 102246939
• Molecular Formula: C33H48N2O7S
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.32
• IUPAC Name: tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: Cc1c(C)c(S(=O)(=O)N(C)C(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C33H48N2O7S/c1-22-23(2)29(24(3)26-18-19-33(7,8)41-28(22)26)43(38,39)35(9)27(30(36)42-32(4,5)6)17-13-14-20-34-31(37)40-21-25-15-11-10-12-16-25/h10-12,15-16,27H,13-14,17-21H2,1-9H3,(H,34,37)
• InChIKey: XGVYTDUJGQYIOC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 102246939) is tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is Cc1c(C)c(S(=O)(=O)N(C)C(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is XGVYTDUJGQYIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O7S/c1-22-23(2)29(24(3)26-18-19-33(7,8)41-28(22)26)43(38,39)35(9)27(30(36)42-32(4,5)6)17-13-14-20-34-31(37)40-21-25-15-11-10-12-16-25/h10-12,15-16,27H,13-14,17-21H2,1-9H3,(H,34,37).

What are the key properties of tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 616.82 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[methyl-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 102246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).