methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate

C23H34N2O4S — CID 158216437

IUPACmethyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1C1CC1
InChIInChI=1S/C23H34N2O4S/c1-15(25(18-10-11-18)22(26)19-7-3-4-13-29-19)20-14-17(21(30-20)16-8-9-16)6-5-12-24-23(27)28-2/h14-16,18-19H,3-13H2,1-2H3,(H,24,27)/t15?,19-/m1/s1
InChIKeyGCSCCOBCIMQUTP-XCWJXAQQSA-N
MW434.60 g/mol
LogP4.54
Rot. Bonds9

About methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate

methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate (PubChem CID 158216437) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
PubChem CID158216437
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Namemethyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1C1CC1
InChIInChI=1S/C23H34N2O4S/c1-15(25(18-10-11-18)22(26)19-7-3-4-13-29-19)20-14-17(21(30-20)16-8-9-16)6-5-12-24-23(27)28-2/h14-16,18-19H,3-13H2,1-2H3,(H,24,27)/t15?,19-/m1/s1
InChIKeyGCSCCOBCIMQUTP-XCWJXAQQSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate (CID 158216437) is methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1cc(C(C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1C1CC1.
What is the InChIKey of methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?
The InChIKey is GCSCCOBCIMQUTP-XCWJXAQQSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-15(25(18-10-11-18)22(26)19-7-3-4-13-29-19)20-14-17(21(30-20)16-8-9-16)6-5-12-24-23(27)28-2/h14-16,18-19H,3-13H2,1-2H3,(H,24,27)/t15?,19-/m1/s1.
What are the key properties of methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?
methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate has a molecular weight of 434.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 158216437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).