tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid

C28H36N4O7 — CID 118292588

IUPACtert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](N(C(=O)O)C(C)(C)C)C(=O)N(C(=O)C2CCOCC2)c2ccc(C#N)cc2N1C(=O)C1CCOCC1
InChIInChI=1S/C28H36N4O7/c1-17-23(32(27(36)37)28(2,3)4)26(35)31(25(34)20-9-13-39-14-10-20)21-6-5-18(16-29)15-22(21)30(17)24(33)19-7-11-38-12-8-19/h5-6,15,17,19-20,23H,7-14H2,1-4H3,(H,36,37)/t17-,23-/m0/s1
InChIKeyFZVWMYHZROUNLA-SBUREZEXSA-N
MW540.62 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid

tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid (PubChem CID 118292588) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
PubChem CID118292588
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Nametert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](N(C(=O)O)C(C)(C)C)C(=O)N(C(=O)C2CCOCC2)c2ccc(C#N)cc2N1C(=O)C1CCOCC1
InChIInChI=1S/C28H36N4O7/c1-17-23(32(27(36)37)28(2,3)4)26(35)31(25(34)20-9-13-39-14-10-20)21-6-5-18(16-29)15-22(21)30(17)24(33)19-7-11-38-12-8-19/h5-6,15,17,19-20,23H,7-14H2,1-4H3,(H,36,37)/t17-,23-/m0/s1
InChIKeyFZVWMYHZROUNLA-SBUREZEXSA-N
XLogP3.15
TPSA140.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid (CID 118292588) is tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid is C[C@H]1[C@H](N(C(=O)O)C(C)(C)C)C(=O)N(C(=O)C2CCOCC2)c2ccc(C#N)cc2N1C(=O)C1CCOCC1.
What is the InChIKey of tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
The InChIKey is FZVWMYHZROUNLA-SBUREZEXSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-17-23(32(27(36)37)28(2,3)4)26(35)31(25(34)20-9-13-39-14-10-20)21-6-5-18(16-29)15-22(21)30(17)24(33)19-7-11-38-12-8-19/h5-6,15,17,19-20,23H,7-14H2,1-4H3,(H,36,37)/t17-,23-/m0/s1.
What are the key properties of tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid?
tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid has a molecular weight of 540.62 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S)-7-cyano-4-methyl-1,5-bis(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamic acid is sourced from PubChem (CID 118292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).