(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide

C26H44N4O3 — CID 57098350

IUPAC(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
SMILESCC(C)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCCC1)C(C)(C)C
InChIInChI=1S/C26H44N4O3/c1-19(2)16-27-17-22(31)21(15-20-11-7-6-8-12-20)28-25(33)24(26(3,4)5)29-23(32)18-30-13-9-10-14-30/h6-8,11-12,19,21-22,24,27,31H,9-10,13-18H2,1-5H3,(H,28,33)(H,29,32)/t21?,22-,24-/m1/s1
InChIKeyHNQHOEMVITZHEK-YUWPFLFCSA-N
MW460.66 g/mol
LogP1.95
Rot. Bonds12

About (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide

(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide (PubChem CID 57098350) has the molecular formula C26H44N4O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
PubChem CID57098350
Molecular FormulaC26H44N4O3
Molecular Weight460.66 g/mol
Exact Mass460.34
IUPAC Name(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
SMILESCC(C)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCCC1)C(C)(C)C
InChIInChI=1S/C26H44N4O3/c1-19(2)16-27-17-22(31)21(15-20-11-7-6-8-12-20)28-25(33)24(26(3,4)5)29-23(32)18-30-13-9-10-14-30/h6-8,11-12,19,21-22,24,27,31H,9-10,13-18H2,1-5H3,(H,28,33)(H,29,32)/t21?,22-,24-/m1/s1
InChIKeyHNQHOEMVITZHEK-YUWPFLFCSA-N
XLogP1.95
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
CID 118243405
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 91474995
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
N-tert-butyl-2-[3-[[3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22982794
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59045538
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
(2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide
CID 59971895

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide (CID 57098350) is (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide is CC(C)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCCC1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide?
The InChIKey is HNQHOEMVITZHEK-YUWPFLFCSA-N. The full InChI is InChI=1S/C26H44N4O3/c1-19(2)16-27-17-22(31)21(15-20-11-7-6-8-12-20)28-25(33)24(26(3,4)5)29-23(32)18-30-13-9-10-14-30/h6-8,11-12,19,21-22,24,27,31H,9-10,13-18H2,1-5H3,(H,28,33)(H,29,32)/t21?,22-,24-/m1/s1.
What are the key properties of (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide?
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide has a molecular weight of 460.66 g/mol, XLogP of 1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide is sourced from PubChem (CID 57098350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).