(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide

C28H43N3O5S2 — CID 69494963

IUPAC(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N([C@@H](CCSC)C(N)=O)S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C28H43N3O5S2/c1-21(2)14-16-38(34,35)31(25(28(29)33)13-15-37-4)26(18-22-9-6-5-7-10-22)27(32)20-30-19-23-11-8-12-24(17-23)36-3/h5-12,17,21,25-27,30,32H,13-16,18-20H2,1-4H3,(H2,29,33)/t25-,26-,27+/m0/s1
InChIKeyJRMQSJFDBQAJBX-GMQQYTKMSA-N
MW565.80 g/mol
LogP3.04
Rot. Bonds18

About (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide

(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide (PubChem CID 69494963) has the molecular formula C28H43N3O5S2 and a molecular weight of 565.80 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide
PubChem CID69494963
Molecular FormulaC28H43N3O5S2
Molecular Weight565.80 g/mol
Exact Mass565.26
IUPAC Name(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N([C@@H](CCSC)C(N)=O)S(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C28H43N3O5S2/c1-21(2)14-16-38(34,35)31(25(28(29)33)13-15-37-4)26(18-22-9-6-5-7-10-22)27(32)20-30-19-23-11-8-12-24(17-23)36-3/h5-12,17,21,25-27,30,32H,13-16,18-20H2,1-4H3,(H2,29,33)/t25-,26-,27+/m0/s1
InChIKeyJRMQSJFDBQAJBX-GMQQYTKMSA-N
XLogP3.04
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 25174713
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 69420820
(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173096990
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
CID 69318333
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide
CID 154504440
methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
CID 68610050
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
CID 59095992
(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 141047743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide (CID 69494963) is (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N([C@@H](CCSC)C(N)=O)S(=O)(=O)CCC(C)C)c1.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide?
The InChIKey is JRMQSJFDBQAJBX-GMQQYTKMSA-N. The full InChI is InChI=1S/C28H43N3O5S2/c1-21(2)14-16-38(34,35)31(25(28(29)33)13-15-37-4)26(18-22-9-6-5-7-10-22)27(32)20-30-19-23-11-8-12-24(17-23)36-3/h5-12,17,21,25-27,30,32H,13-16,18-20H2,1-4H3,(H2,29,33)/t25-,26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide?
(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide has a molecular weight of 565.80 g/mol, XLogP of 3.04, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 69494963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).