N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide

C36H54N4O5 — CID 90990743

IUPACN-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
SMILESCCC(=O)N[C@]1(C(C)CC)CCN(N(C(=O)CCCc2ccccc2)[C@H](CC(C)C)[C@@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C36H54N4O5/c1-7-27(5)36(38-33(42)8-2)20-21-39(35(36)44)40(34(43)19-13-16-28-14-10-9-11-15-28)31(22-26(3)4)32(41)25-37-24-29-17-12-18-30(23-29)45-6/h9-12,14-15,17-18,23,26-27,31-32,37,41H,7-8,13,16,19-22,24-25H2,1-6H3,(H,38,42)/t27?,31-,32+,36+/m1/s1
InChIKeyYAYULADUVTWMJB-PXJBOCRRSA-N
MW622.85 g/mol
LogP4.87
Rot. Bonds18

About N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide

N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide (PubChem CID 90990743) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
PubChem CID90990743
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC NameN-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
SMILESCCC(=O)N[C@]1(C(C)CC)CCN(N(C(=O)CCCc2ccccc2)[C@H](CC(C)C)[C@@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C36H54N4O5/c1-7-27(5)36(38-33(42)8-2)20-21-39(35(36)44)40(34(43)19-13-16-28-14-10-9-11-15-28)31(22-26(3)4)32(41)25-37-24-29-17-12-18-30(23-29)45-6/h9-12,14-15,17-18,23,26-27,31-32,37,41H,7-8,13,16,19-22,24-25H2,1-6H3,(H,38,42)/t27?,31-,32+,36+/m1/s1
InChIKeyYAYULADUVTWMJB-PXJBOCRRSA-N
XLogP4.87
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 67559958
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823278
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823279
(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 154454734
ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 68823782
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822198
(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822200
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 142858609
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide (CID 90990743) is N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide is CCC(=O)N[C@]1(C(C)CC)CCN(N(C(=O)CCCc2ccccc2)[C@H](CC(C)C)[C@@H](O)CNCc2cccc(OC)c2)C1=O.
What is the InChIKey of N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?
The InChIKey is YAYULADUVTWMJB-PXJBOCRRSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-7-27(5)36(38-33(42)8-2)20-21-39(35(36)44)40(34(43)19-13-16-28-14-10-9-11-15-28)31(22-26(3)4)32(41)25-37-24-29-17-12-18-30(23-29)45-6/h9-12,14-15,17-18,23,26-27,31-32,37,41H,7-8,13,16,19-22,24-25H2,1-6H3,(H,38,42)/t27?,31-,32+,36+/m1/s1.
What are the key properties of N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?
N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide has a molecular weight of 622.85 g/mol, XLogP of 4.87, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-butan-2-yl-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 90990743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).