tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate

C28H41N5O5S — CID 172737920

IUPACtert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc3c(s2)C=C(C(=O)NCCCNC(=O)OC2CCC2)CC(N)=N3)CC1
InChIInChI=1S/C28H41N5O5S/c1-28(2,3)38-27(36)33-12-8-18(9-13-33)14-21-17-22-23(39-21)15-19(16-24(29)32-22)25(34)30-10-5-11-31-26(35)37-20-6-4-7-20/h15,17-18,20H,4-14,16H2,1-3H3,(H2,29,32)(H,30,34)(H,31,35)
InChIKeyIRSDOKBNVYPSOV-UHFFFAOYSA-N
MW559.73 g/mol
LogP4.50
Rot. Bonds8

About tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 172737920) has the molecular formula C28H41N5O5S and a molecular weight of 559.73 g/mol. Its IUPAC name is tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID172737920
Molecular FormulaC28H41N5O5S
Molecular Weight559.73 g/mol
Exact Mass559.28
IUPAC Nametert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc3c(s2)C=C(C(=O)NCCCNC(=O)OC2CCC2)CC(N)=N3)CC1
InChIInChI=1S/C28H41N5O5S/c1-28(2,3)38-27(36)33-12-8-18(9-13-33)14-21-17-22-23(39-21)15-19(16-24(29)32-22)25(34)30-10-5-11-31-26(35)37-20-6-4-7-20/h15,17-18,20H,4-14,16H2,1-3H3,(H2,29,32)(H,30,34)(H,31,35)
InChIKeyIRSDOKBNVYPSOV-UHFFFAOYSA-N
XLogP4.50
TPSA135.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate
CID 172847598
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
CID 169020635
5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid
CID 175750819
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
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CID 165436541
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
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CID 59818102
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate (CID 172737920) is tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc3c(s2)C=C(C(=O)NCCCNC(=O)OC2CCC2)CC(N)=N3)CC1.
What is the InChIKey of tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is IRSDOKBNVYPSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5S/c1-28(2,3)38-27(36)33-12-8-18(9-13-33)14-21-17-22-23(39-21)15-19(16-24(29)32-22)25(34)30-10-5-11-31-26(35)37-20-6-4-7-20/h15,17-18,20H,4-14,16H2,1-3H3,(H2,29,32)(H,30,34)(H,31,35).
What are the key properties of tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172737920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).