tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate

C21H33N5O3 — CID 100717989

IUPACtert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)NC2CC2)Cc2cncnc2)CC1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)25-9-4-5-18(8-10-25)26(13-16-11-22-15-23-12-16)14-19(27)24-17-6-7-17/h11-12,15,17-18H,4-10,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMJYLMOWYCAKXDU-SFHVURJKSA-N
MW403.53 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate

tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate (PubChem CID 100717989) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
PubChem CID100717989
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)NC2CC2)Cc2cncnc2)CC1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)25-9-4-5-18(8-10-25)26(13-16-11-22-15-23-12-16)14-19(27)24-17-6-7-17/h11-12,15,17-18H,4-10,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMJYLMOWYCAKXDU-SFHVURJKSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate (CID 100717989) is tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)NC2CC2)Cc2cncnc2)CC1.
What is the InChIKey of tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The InChIKey is MJYLMOWYCAKXDU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)25-9-4-5-18(8-10-25)26(13-16-11-22-15-23-12-16)14-19(27)24-17-6-7-17/h11-12,15,17-18H,4-10,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 100717989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).