N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C28H39N3O5S — CID 23585984

IUPACN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
InChIKeyIHIAYQGDASIWGA-AHWVRZQESA-N
MW529.70 g/mol
LogP3.42
Rot. Bonds12

About N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 23585984) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID23585984
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC NameN-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
InChIKeyIHIAYQGDASIWGA-AHWVRZQESA-N
XLogP3.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

K-777
CID 9851116
N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide
CID 5287864
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide
CID 23648296
Morpholine-4-Carboxylic Acid (1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl)-Amide
CID 5287870
CID 9829299
CID 9829299
Nalpha-[(4-Methylpiperazin-1-Yl)carbonyl]-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Phenylalaninamide
CID 52946595
97Bym00asd
CID 154572858
GW42I0S4HD
CID 154572904
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-propylpiperazine-1-carboxamide
CID 168276350
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylpiperazine-1-carboxamide
CID 168282190
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylpiperazine-1-carboxamide
CID 168286881
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 67359022

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 23585984) is N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-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](CCc1ccccc1)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is IHIAYQGDASIWGA-AHWVRZQESA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 529.70 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).