tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate

C30H39N3O6S — CID 146950696

IUPACtert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C\C2CC[C@H](NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C30H39N3O6S/c1-30(2,3)39-29(35)32-18-19-33(40(36,37)27-12-8-5-9-13-27)26(21-32)17-15-23-14-16-25(20-23)31-28(34)38-22-24-10-6-4-7-11-24/h4-13,15,17,23,25-26H,14,16,18-22H2,1-3H3,(H,31,34)/b17-15-/t23?,25-,26-/m0/s1
InChIKeyAIRCOJJMVFGWRK-CZIZWWSNSA-N
MW569.72 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate

tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate (PubChem CID 146950696) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
PubChem CID146950696
Molecular FormulaC30H39N3O6S
Molecular Weight569.72 g/mol
Exact Mass569.26
IUPAC Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C\C2CC[C@H](NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C30H39N3O6S/c1-30(2,3)39-29(35)32-18-19-33(40(36,37)27-12-8-5-9-13-27)26(21-32)17-15-23-14-16-25(20-23)31-28(34)38-22-24-10-6-4-7-11-24/h4-13,15,17,23,25-26H,14,16,18-22H2,1-3H3,(H,31,34)/b17-15-/t23?,25-,26-/m0/s1
InChIKeyAIRCOJJMVFGWRK-CZIZWWSNSA-N
XLogP4.95
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate (CID 146950696) is tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C\C2CC[C@H](NC(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The InChIKey is AIRCOJJMVFGWRK-CZIZWWSNSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-30(2,3)39-29(35)32-18-19-33(40(36,37)27-12-8-5-9-13-27)26(21-32)17-15-23-14-16-25(20-23)31-28(34)38-22-24-10-6-4-7-11-24/h4-13,15,17,23,25-26H,14,16,18-22H2,1-3H3,(H,31,34)/b17-15-/t23?,25-,26-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate has a molecular weight of 569.72 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).