methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

C26H41ClN4O4 — CID 16717887

IUPACmethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C26H41ClN4O4/c1-34-26(33)29-12-14-35-24(20-9-5-11-22(27)16-20)21-10-6-13-31(18-21)25(32)30-23(17-28)15-19-7-3-2-4-8-19/h5,9,11,16,19,21,23-24H,2-4,6-8,10,12-15,17-18,28H2,1H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
InChIKeyUDBBEGCXNKSBEV-NHTMILBNSA-N
MW509.09 g/mol
LogP4.47
Rot. Bonds10

About methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (PubChem CID 16717887) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
PubChem CID16717887
Molecular FormulaC26H41ClN4O4
Molecular Weight509.09 g/mol
Exact Mass508.28
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C26H41ClN4O4/c1-34-26(33)29-12-14-35-24(20-9-5-11-22(27)16-20)21-10-6-13-31(18-21)25(32)30-23(17-28)15-19-7-3-2-4-8-19/h5,9,11,16,19,21,23-24H,2-4,6-8,10,12-15,17-18,28H2,1H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
InChIKeyUDBBEGCXNKSBEV-NHTMILBNSA-N
XLogP4.47
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.09
LogP ≤ 54.47
H-Bond Donors ≤ 53
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-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (CID 16717887) is methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The InChIKey is UDBBEGCXNKSBEV-NHTMILBNSA-N. The full InChI is InChI=1S/C26H41ClN4O4/c1-34-26(33)29-12-14-35-24(20-9-5-11-22(27)16-20)21-10-6-13-31(18-21)25(32)30-23(17-28)15-19-7-3-2-4-8-19/h5,9,11,16,19,21,23-24H,2-4,6-8,10,12-15,17-18,28H2,1H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate has a molecular weight of 509.09 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 16717887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).