ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate

C65H97N3O16S2 — CID 91369755

About ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate

ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate (PubChem CID 91369755) has the molecular formula C65H97N3O16S2 and a molecular weight of 1240.63 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate
• PubChem CID: 91369755
• Molecular Formula: C65H97N3O16S2
• Molecular Weight: 1240.63 g/mol
• Exact Mass: 1239.63
• IUPAC Name: ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate
• SMILES: Cc1c(C)c(S(=O)(=O)N(CCC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(CCN(C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C65H97N3O16S2/c1-39-41(3)54(43(5)46-30-34-64(19,20)80-52(39)46)85(74,75)67(36-32-48(56(70)82-61(10,11)12)66-59(73)78-38-45-26-24-23-25-27-45)50(58(72)84-63(16,17)18)33-37-68(49(57(71)83-62(13,14)15)28-29-51(69)79-60(7,8)9)86(76,77)55-42(4)40(2)53-47(44(55)6)31-35-65(21,22)81-53/h23-27,48-50H,28-38H2,1-22H3,(H,66,73)
• InChIKey: SACVOQARGPRHGM-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 236.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.63
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate (CID 91369755) is ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate is Cc1c(C)c(S(=O)(=O)N(CCC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(CCN(C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate?

The InChIKey is SACVOQARGPRHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H97N3O16S2/c1-39-41(3)54(43(5)46-30-34-64(19,20)80-52(39)46)85(74,75)67(36-32-48(56(70)82-61(10,11)12)66-59(73)78-38-45-26-24-23-25-27-45)50(58(72)84-63(16,17)18)33-37-68(49(57(71)83-62(13,14)15)28-29-51(69)79-60(7,8)9)86(76,77)55-42(4)40(2)53-47(44(55)6)31-35-65(21,22)81-53/h23-27,48-50H,28-38H2,1-22H3,(H,66,73).

What are the key properties of ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate?

ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate has a molecular weight of 1240.63 g/mol, XLogP of 11.39, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[4-[(2-methylpropan-2-yl)oxy]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]-4-oxobutyl]-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]pentanedioate is sourced from PubChem (CID 91369755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).