(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride

C73H96ClN7O11 — CID 158409753

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride
SMILESCC(C)C(=O)N[C@H](C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.Cl
InChIInChI=1S/C26H34N2O4.C25H33N3O4.C22H28N2O3.ClH/c1-18(2)24(27-25(29)19(3)4)26(30)28-16-23(32-22-13-9-6-10-14-22)15-20(28)17-31-21-11-7-5-8-12-21;1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20;1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18;/h5-14,18-20,23-24H,15-17H2,1-4H3,(H,27,29);4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29);3-12,16-17,20-21H,13-15,23H2,1-2H3;1H/t20-,23?,24-;18-,19-,22?,23-;17-,20?,21-;/m000./s1
InChIKeyMTAJARSOAUOALB-OFKAJWKCSA-N
MW1283.06 g/mol
LogP10.03
Rot. Bonds25

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride (PubChem CID 158409753) has the molecular formula C73H96ClN7O11 and a molecular weight of 1283.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride
PubChem CID158409753
Molecular FormulaC73H96ClN7O11
Molecular Weight1283.06 g/mol
Exact Mass1281.69
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride
SMILESCC(C)C(=O)N[C@H](C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.Cl
InChIInChI=1S/C26H34N2O4.C25H33N3O4.C22H28N2O3.ClH/c1-18(2)24(27-25(29)19(3)4)26(30)28-16-23(32-22-13-9-6-10-14-22)15-20(28)17-31-21-11-7-5-8-12-21;1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20;1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18;/h5-14,18-20,23-24H,15-17H2,1-4H3,(H,27,29);4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29);3-12,16-17,20-21H,13-15,23H2,1-2H3;1H/t20-,23?,24-;18-,19-,22?,23-;17-,20?,21-;/m000./s1
InChIKeyMTAJARSOAUOALB-OFKAJWKCSA-N
XLogP10.03
TPSA226.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.06
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride with MolForge

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Related Compounds

benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate
CID 90745894
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
CID 11697879
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 11719654
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 49820674
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
CID 58533381
(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 58533384
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
CID 58533418
(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 59838221
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59838238
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59838261
tert-butyl N-[3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 67148341
2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 67148771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride (CID 158409753) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride is CC(C)C(=O)N[C@H](C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride?
The InChIKey is MTAJARSOAUOALB-OFKAJWKCSA-N. The full InChI is InChI=1S/C26H34N2O4.C25H33N3O4.C22H28N2O3.ClH/c1-18(2)24(27-25(29)19(3)4)26(30)28-16-23(32-22-13-9-6-10-14-22)15-20(28)17-31-21-11-7-5-8-12-21;1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20;1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18;/h5-14,18-20,23-24H,15-17H2,1-4H3,(H,27,29);4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29);3-12,16-17,20-21H,13-15,23H2,1-2H3;1H/t20-,23?,24-;18-,19-,22?,23-;17-,20?,21-;/m000./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride has a molecular weight of 1283.06 g/mol, XLogP of 10.03, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 158409753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).