[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate

C26H36N2O5 — CID 135739040

IUPAC[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
InChIInChI=1S/C26H36N2O5/c1-3-5-14-24(31)33-18-22(20-12-7-6-8-13-20)27-25(32)21(11-4-2)17-23(30)28-26(19-29)15-9-10-16-26/h3-4,6-8,12-13,21-22,29H,1-2,5,9-11,14-19H2,(H,27,32)(H,28,30)/t21-,22+/m0/s1
InChIKeyBVUCZJXCIBOEDP-FCHUYYIVSA-N
MW456.58 g/mol
LogP3.36
Rot. Bonds14

About [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 135739040) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
PubChem CID135739040
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
InChIInChI=1S/C26H36N2O5/c1-3-5-14-24(31)33-18-22(20-12-7-6-8-13-20)27-25(32)21(11-4-2)17-23(30)28-26(19-29)15-9-10-16-26/h3-4,6-8,12-13,21-22,29H,1-2,5,9-11,14-19H2,(H,27,32)(H,28,30)/t21-,22+/m0/s1
InChIKeyBVUCZJXCIBOEDP-FCHUYYIVSA-N
XLogP3.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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] hex-5-enoate
CID 6607513
[(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] (2R)-2-benzylpent-4-enoate
CID 135739041
(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
CID 6606130
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
CID 3451795
[(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
[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6606122
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
CID 4128004
[(2R)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122406209
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate
CID 6607318

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate?
The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate (CID 135739040) is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate?
The InChIKey is BVUCZJXCIBOEDP-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-3-5-14-24(31)33-18-22(20-12-7-6-8-13-20)27-25(32)21(11-4-2)17-23(30)28-26(19-29)15-9-10-16-26/h3-4,6-8,12-13,21-22,29H,1-2,5,9-11,14-19H2,(H,27,32)(H,28,30)/t21-,22+/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate?
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 456.58 g/mol, XLogP of 3.36, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 135739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).