ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate

C25H43N5O5S — CID 67506937

IUPACethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C25H43N5O5S/c1-5-34-23(32)28-8-6-19(7-9-28)26-10-12-27(13-11-26)20-16-21(22(31)29-14-15-36-18-29)30(17-20)24(33)35-25(2,3)4/h19-21H,5-18H2,1-4H3/t20-,21-/m0/s1
InChIKeyNWIPELQJMHBXRO-SFTDATJTSA-N
MW525.72 g/mol
LogP2.14
Rot. Bonds4

About ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67506937) has the molecular formula C25H43N5O5S and a molecular weight of 525.72 g/mol. Its IUPAC name is ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID67506937
Molecular FormulaC25H43N5O5S
Molecular Weight525.72 g/mol
Exact Mass525.30
IUPAC Nameethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C25H43N5O5S/c1-5-34-23(32)28-8-6-19(7-9-28)26-10-12-27(13-11-26)20-16-21(22(31)29-14-15-36-18-29)30(17-20)24(33)35-25(2,3)4/h19-21H,5-18H2,1-4H3/t20-,21-/m0/s1
InChIKeyNWIPELQJMHBXRO-SFTDATJTSA-N
XLogP2.14
TPSA85.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate (CID 67506937) is ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is NWIPELQJMHBXRO-SFTDATJTSA-N. The full InChI is InChI=1S/C25H43N5O5S/c1-5-34-23(32)28-8-6-19(7-9-28)26-10-12-27(13-11-26)20-16-21(22(31)29-14-15-36-18-29)30(17-20)24(33)35-25(2,3)4/h19-21H,5-18H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67506937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).