(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide

C21H30N2O4 — CID 6606130

IUPAC(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-25)11-6-7-12-21)20(27)22-18(14-24)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17?,18-/m1/s1
InChIKeyYNPNWXYYCNTBIA-QRWMCTBCSA-N
MW374.48 g/mol
LogP1.84
Rot. Bonds10

About (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide

(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide (PubChem CID 6606130) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
PubChem CID6606130
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-25)11-6-7-12-21)20(27)22-18(14-24)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17?,18-/m1/s1
InChIKeyYNPNWXYYCNTBIA-QRWMCTBCSA-N
XLogP1.84
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
CID 6607512
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 135739041
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513
[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6606122
(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[1-(hydroxymethyl)cyclopentyl]-2-prop-2-enylbutanediamide
CID 135739033
N-(2-hydroxy-1-phenylethyl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4178309
(2R)-N-[(1R)-2-hydroxy-1-phenylethyl]-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607488
[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate
CID 6606851
[(1R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] pent-4-enoate
CID 6607609
[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate
CID 6607413
[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6606127

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide (CID 6606130) is (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide is C=CCC(CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide?
The InChIKey is YNPNWXYYCNTBIA-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-25)11-6-7-12-21)20(27)22-18(14-24)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17?,18-/m1/s1.
What are the key properties of (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide?
(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide has a molecular weight of 374.48 g/mol, XLogP of 1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 6606130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).