tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate

C18H25ClN4O5S — CID 11964718

IUPACtert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate
SMILESCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)s2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25ClN4O5S/c1-10(24)23-8-7-11(12(9-23)21-17(27)28-18(2,3)4)20-15(25)16(26)22-14-6-5-13(19)29-14/h5-6,11-12H,7-9H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)/t11-,12+/m0/s1
InChIKeyXAXQMRUECKXZLO-NWDGAFQWSA-N
MW444.94 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate (PubChem CID 11964718) has the molecular formula C18H25ClN4O5S and a molecular weight of 444.94 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate
PubChem CID11964718
Molecular FormulaC18H25ClN4O5S
Molecular Weight444.94 g/mol
Exact Mass444.12
IUPAC Nametert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate
SMILESCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)s2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25ClN4O5S/c1-10(24)23-8-7-11(12(9-23)21-17(27)28-18(2,3)4)20-15(25)16(26)22-14-6-5-13(19)29-14/h5-6,11-12H,7-9H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)/t11-,12+/m0/s1
InChIKeyXAXQMRUECKXZLO-NWDGAFQWSA-N
XLogP1.97
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate (CID 11964718) is tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate is CC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)s2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
The InChIKey is XAXQMRUECKXZLO-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H25ClN4O5S/c1-10(24)23-8-7-11(12(9-23)21-17(27)28-18(2,3)4)20-15(25)16(26)22-14-6-5-13(19)29-14/h5-6,11-12H,7-9H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate has a molecular weight of 444.94 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-acetyl-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 11964718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).