2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate

C26H39NO4 — CID 142105885

IUPAC2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
SMILESCCC(C)(C)OC(=O)C(CCOC)CC1(C(=O)NC2C[C@H]2c2ccccc2)CCCC1
InChIInChI=1S/C26H39NO4/c1-5-25(2,3)31-23(28)20(13-16-30-4)18-26(14-9-10-15-26)24(29)27-22-17-21(22)19-11-7-6-8-12-19/h6-8,11-12,20-22H,5,9-10,13-18H2,1-4H3,(H,27,29)/t20?,21-,22?/m0/s1
InChIKeyAKZDNZVOVMRRHB-ORFBVSJDSA-N
MW429.60 g/mol
LogP4.99
Rot. Bonds11

About 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate

2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate (PubChem CID 142105885) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
PubChem CID142105885
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
SMILESCCC(C)(C)OC(=O)C(CCOC)CC1(C(=O)NC2C[C@H]2c2ccccc2)CCCC1
InChIInChI=1S/C26H39NO4/c1-5-25(2,3)31-23(28)20(13-16-30-4)18-26(14-9-10-15-26)24(29)27-22-17-21(22)19-11-7-6-8-12-19/h6-8,11-12,20-22H,5,9-10,13-18H2,1-4H3,(H,27,29)/t20?,21-,22?/m0/s1
InChIKeyAKZDNZVOVMRRHB-ORFBVSJDSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate?
The IUPAC name of 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate (CID 142105885) is 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate is CCC(C)(C)OC(=O)C(CCOC)CC1(C(=O)NC2C[C@H]2c2ccccc2)CCCC1.
What is the InChIKey of 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate?
The InChIKey is AKZDNZVOVMRRHB-ORFBVSJDSA-N. The full InChI is InChI=1S/C26H39NO4/c1-5-25(2,3)31-23(28)20(13-16-30-4)18-26(14-9-10-15-26)24(29)27-22-17-21(22)19-11-7-6-8-12-19/h6-8,11-12,20-22H,5,9-10,13-18H2,1-4H3,(H,27,29)/t20?,21-,22?/m0/s1.
What are the key properties of 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate?
2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate has a molecular weight of 429.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate is sourced from PubChem (CID 142105885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).