N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C25H36N4O4 — CID 11059525

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H36N4O4/c1-19-7-5-6-10-21(19)17-33-18-22(16-26)27-24(30)23(15-20-8-3-2-4-9-20)28-25(31)29-11-13-32-14-12-29/h5-7,10,20,22-23H,2-4,8-9,11-15,17-18H2,1H3,(H,27,30)(H,28,31)/t22-,23+/m1/s1
InChIKeyUNIQZRBPHOJHAG-PKTZIBPZSA-N
MW456.59 g/mol
LogP2.90
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 11059525) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID11059525
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H36N4O4/c1-19-7-5-6-10-21(19)17-33-18-22(16-26)27-24(30)23(15-20-8-3-2-4-9-20)28-25(31)29-11-13-32-14-12-29/h5-7,10,20,22-23H,2-4,8-9,11-15,17-18H2,1H3,(H,27,30)(H,28,31)/t22-,23+/m1/s1
InChIKeyUNIQZRBPHOJHAG-PKTZIBPZSA-N
XLogP2.90
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 11059525) is N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is UNIQZRBPHOJHAG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-19-7-5-6-10-21(19)17-33-18-22(16-26)27-24(30)23(15-20-8-3-2-4-9-20)28-25(31)29-11-13-32-14-12-29/h5-7,10,20,22-23H,2-4,8-9,11-15,17-18H2,1H3,(H,27,30)(H,28,31)/t22-,23+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11059525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).