tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C28H34ClN5O4 — CID 171466675

IUPACtert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILES[H]/N=C/c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)CCCO3)c(Cl)c2)cc1NC
InChIInChI=1S/C28H34ClN5O4/c1-28(2,3)38-27(36)34-10-5-11-37-25(17-34)26(35)33-22(16-31)12-20-8-6-18(13-23(20)29)19-7-9-21(15-30)24(14-19)32-4/h6-9,13-15,22,25,30,32H,5,10-12,17H2,1-4H3,(H,33,35)/b30-15+/t22-,25-/m0/s1
InChIKeyCXPZGMIPWQUDOJ-BUOQFKJASA-N
MW540.06 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 171466675) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
PubChem CID171466675
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Nametert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILES[H]/N=C/c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)CCCO3)c(Cl)c2)cc1NC
InChIInChI=1S/C28H34ClN5O4/c1-28(2,3)38-27(36)34-10-5-11-37-25(17-34)26(35)33-22(16-31)12-20-8-6-18(13-23(20)29)19-7-9-21(15-30)24(14-19)32-4/h6-9,13-15,22,25,30,32H,5,10-12,17H2,1-4H3,(H,33,35)/b30-15+/t22-,25-/m0/s1
InChIKeyCXPZGMIPWQUDOJ-BUOQFKJASA-N
XLogP4.62
TPSA127.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 171466675) is tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is [H]/N=C/c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)CCCO3)c(Cl)c2)cc1NC.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is CXPZGMIPWQUDOJ-BUOQFKJASA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-28(2,3)38-27(36)34-10-5-11-37-25(17-34)26(35)33-22(16-31)12-20-8-6-18(13-23(20)29)19-7-9-21(15-30)24(14-19)32-4/h6-9,13-15,22,25,30,32H,5,10-12,17H2,1-4H3,(H,33,35)/b30-15+/t22-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171466675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).