ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate

C45H50N2O8 — CID 57294094

IUPACditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate
SMILESCOC(=O)c1ccc([C@H](CC=Cc2nc3ccccc3o2)[C@H](C)N(Cc2ccc3ccccc3c2)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C45H50N2O8/c1-29(35(32-22-24-33(25-23-32)42(50)52-8)16-13-19-39-46-37-17-11-12-18-38(37)53-39)47(28-30-20-21-31-14-9-10-15-34(31)26-30)41(49)36(43(51)55-45(5,6)7)27-40(48)54-44(2,3)4/h9-15,17-26,29,35-36H,16,27-28H2,1-8H3/t29-,35+,36+/m0/s1
InChIKeyMKDZBRRZWGVBNG-BXQIBZSOSA-N
MW746.90 g/mol
LogP9.06
Rot. Bonds13

About ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate

ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate (PubChem CID 57294094) has the molecular formula C45H50N2O8 and a molecular weight of 746.90 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate
PubChem CID57294094
Molecular FormulaC45H50N2O8
Molecular Weight746.90 g/mol
Exact Mass746.36
IUPAC Nameditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate
SMILESCOC(=O)c1ccc([C@H](CC=Cc2nc3ccccc3o2)[C@H](C)N(Cc2ccc3ccccc3c2)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C45H50N2O8/c1-29(35(32-22-24-33(25-23-32)42(50)52-8)16-13-19-39-46-37-17-11-12-18-38(37)53-39)47(28-30-20-21-31-14-9-10-15-34(31)26-30)41(49)36(43(51)55-45(5,6)7)27-40(48)54-44(2,3)4/h9-15,17-26,29,35-36H,16,27-28H2,1-8H3/t29-,35+,36+/m0/s1
InChIKeyMKDZBRRZWGVBNG-BXQIBZSOSA-N
XLogP9.06
TPSA125.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate?
The IUPAC name of ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate (CID 57294094) is ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate?
The canonical SMILES for ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate is COC(=O)c1ccc([C@H](CC=Cc2nc3ccccc3o2)[C@H](C)N(Cc2ccc3ccccc3c2)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate?
The InChIKey is MKDZBRRZWGVBNG-BXQIBZSOSA-N. The full InChI is InChI=1S/C45H50N2O8/c1-29(35(32-22-24-33(25-23-32)42(50)52-8)16-13-19-39-46-37-17-11-12-18-38(37)53-39)47(28-30-20-21-31-14-9-10-15-34(31)26-30)41(49)36(43(51)55-45(5,6)7)27-40(48)54-44(2,3)4/h9-15,17-26,29,35-36H,16,27-28H2,1-8H3/t29-,35+,36+/m0/s1.
What are the key properties of ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate?
ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate has a molecular weight of 746.90 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate is sourced from PubChem (CID 57294094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).