N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C25H39N3O4S — CID 10874460

IUPACN-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C25H39N3O4S/c1-18(2)15-21(27-24(31)28-11-13-32-14-12-28)23(30)26-20(16-19-9-7-6-8-10-19)22(29)17-33-25(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1
InChIKeyRYSAYSVPZRGKCW-SFTDATJTSA-N
MW477.67 g/mol
LogP3.27
Rot. Bonds10

About N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 10874460) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID10874460
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC NameN-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C25H39N3O4S/c1-18(2)15-21(27-24(31)28-11-13-32-14-12-28)23(30)26-20(16-19-9-7-6-8-10-19)22(29)17-33-25(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1
InChIKeyRYSAYSVPZRGKCW-SFTDATJTSA-N
XLogP3.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 10874460) is N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is RYSAYSVPZRGKCW-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-18(2)15-21(27-24(31)28-11-13-32-14-12-28)23(30)26-20(16-19-9-7-6-8-10-19)22(29)17-33-25(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10874460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).