tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate

C30H40N4O7S — CID 134419634

IUPACtert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C30H40N4O7S/c1-29(2,3)25(33-26(36)22-13-12-19-10-8-9-11-21(19)32-22)28(38)34-16-14-23(34)27(37)31-20(15-17-42(7,39)40)18-24(35)41-30(4,5)6/h8-13,15,17,20,23,25H,14,16,18H2,1-7H3,(H,31,37)(H,33,36)/b17-15+/t20-,23-,25?/m1/s1
InChIKeyZETNFGKYUYZFPN-DOCOUCMDSA-N
MW600.74 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate

tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate (PubChem CID 134419634) has the molecular formula C30H40N4O7S and a molecular weight of 600.74 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
PubChem CID134419634
Molecular FormulaC30H40N4O7S
Molecular Weight600.74 g/mol
Exact Mass600.26
IUPAC Nametert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C30H40N4O7S/c1-29(2,3)25(33-26(36)22-13-12-19-10-8-9-11-21(19)32-22)28(38)34-16-14-23(34)27(37)31-20(15-17-42(7,39)40)18-24(35)41-30(4,5)6/h8-13,15,17,20,23,25H,14,16,18H2,1-7H3,(H,31,37)(H,33,36)/b17-15+/t20-,23-,25?/m1/s1
InChIKeyZETNFGKYUYZFPN-DOCOUCMDSA-N
XLogP2.76
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate (CID 134419634) is tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate is CC(C)(C)OC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)(C)C.
What is the InChIKey of tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The InChIKey is ZETNFGKYUYZFPN-DOCOUCMDSA-N. The full InChI is InChI=1S/C30H40N4O7S/c1-29(2,3)25(33-26(36)22-13-12-19-10-8-9-11-21(19)32-22)28(38)34-16-14-23(34)27(37)31-20(15-17-42(7,39)40)18-24(35)41-30(4,5)6/h8-13,15,17,20,23,25H,14,16,18H2,1-7H3,(H,31,37)(H,33,36)/b17-15+/t20-,23-,25?/m1/s1.
What are the key properties of tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate has a molecular weight of 600.74 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 134419634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).