ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate

C26H39N5O3 — CID 59040982

IUPACethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C(\NC(=O)OCC)c2ccccc2)CC1
InChIInChI=1S/C26H39N5O3/c1-6-15-31-16-13-26(19-27,14-17-31)30-23(32)21(18-25(3,4)5)28-22(29-24(33)34-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,30,32)(H,28,29,33)/t21-/m0/s1
InChIKeyMMXZMERDSYTTLW-NRFANRHFSA-N
MW469.63 g/mol
LogP3.87
Rot. Bonds8

About ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate (PubChem CID 59040982) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate
PubChem CID59040982
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C(\NC(=O)OCC)c2ccccc2)CC1
InChIInChI=1S/C26H39N5O3/c1-6-15-31-16-13-26(19-27,14-17-31)30-23(32)21(18-25(3,4)5)28-22(29-24(33)34-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,30,32)(H,28,29,33)/t21-/m0/s1
InChIKeyMMXZMERDSYTTLW-NRFANRHFSA-N
XLogP3.87
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate (CID 59040982) is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C(\NC(=O)OCC)c2ccccc2)CC1.
What is the InChIKey of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate?
The InChIKey is MMXZMERDSYTTLW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-6-15-31-16-13-26(19-27,14-17-31)30-23(32)21(18-25(3,4)5)28-22(29-24(33)34-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,30,32)(H,28,29,33)/t21-/m0/s1.
What are the key properties of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate?
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate has a molecular weight of 469.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate is sourced from PubChem (CID 59040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).