tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate

C29H40N4O3S — CID 134486954

IUPACtert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)nc2cc13
InChIInChI=1S/C29H40N4O3S/c1-28(2,3)36-27(35)33-12-8-18(9-13-33)25(34)31-26-30-22-17-21-19(16-24(22)37-26)15-23-20-7-5-6-10-29(20,21)11-14-32(23)4/h16-18,20,23H,5-15H2,1-4H3,(H,30,31,34)/t20-,23+,29+/m0/s1
InChIKeyNCLSCLDZWBLRKD-YOLRXJNRSA-N
MW524.73 g/mol
LogP5.57
Rot. Bonds2

About tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 134486954) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID134486954
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Nametert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)nc2cc13
InChIInChI=1S/C29H40N4O3S/c1-28(2,3)36-27(35)33-12-8-18(9-13-33)25(34)31-26-30-22-17-21-19(16-24(22)37-26)15-23-20-7-5-6-10-29(20,21)11-14-32(23)4/h16-18,20,23H,5-15H2,1-4H3,(H,30,31,34)/t20-,23+,29+/m0/s1
InChIKeyNCLSCLDZWBLRKD-YOLRXJNRSA-N
XLogP5.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide
CID 51353742
N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808
(1R,12R,13R)-20-(cyclobutylmethyl)-N-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
CID 51353734
tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175073776
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 166555050
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate (CID 134486954) is tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)nc2cc13.
What is the InChIKey of tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is NCLSCLDZWBLRKD-YOLRXJNRSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-28(2,3)36-27(35)33-12-8-18(9-13-33)25(34)31-26-30-22-17-21-19(16-24(22)37-26)15-23-20-7-5-6-10-29(20,21)11-14-32(23)4/h16-18,20,23H,5-15H2,1-4H3,(H,30,31,34)/t20-,23+,29+/m0/s1.
What are the key properties of tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 524.73 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 134486954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).