[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate

C27H38N2O5 — CID 6607413

IUPAC[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-5-7-15-25(32)34-23(21-13-8-6-9-14-21)19-28-26(33)22(12-4-2)18-24(31)29-27(20-30)16-10-11-17-27/h3-4,6,8-9,13-14,22-23,30H,1-2,5,7,10-12,15-20H2,(H,28,33)(H,29,31)/t22-,23-/m1/s1
InChIKeyHYJIKJDXMHHKND-DHIUTWEWSA-N
MW470.61 g/mol
LogP3.75
Rot. Bonds15

About [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate

[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate (PubChem CID 6607413) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate.

Molecular Properties

Compound Name[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate
PubChem CID6607413
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-5-7-15-25(32)34-23(21-13-8-6-9-14-21)19-28-26(33)22(12-4-2)18-24(31)29-27(20-30)16-10-11-17-27/h3-4,6,8-9,13-14,22-23,30H,1-2,5,7,10-12,15-20H2,(H,28,33)(H,29,31)/t22-,23-/m1/s1
InChIKeyHYJIKJDXMHHKND-DHIUTWEWSA-N
XLogP3.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] pent-4-enoate
CID 6607609
[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 135739356
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513
1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4988079
[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 42621085
[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
CID 135739252
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
CID 6606130
[1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
CID 135738868
[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
CID 6606855
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
CID 4128004
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
CID 4304504

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate?
The IUPAC name of [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate (CID 6607413) is [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate.
What is the SMILES notation for [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate?
The canonical SMILES for [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate is C=CCCCC(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate?
The InChIKey is HYJIKJDXMHHKND-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-5-7-15-25(32)34-23(21-13-8-6-9-14-21)19-28-26(33)22(12-4-2)18-24(31)29-27(20-30)16-10-11-17-27/h3-4,6,8-9,13-14,22-23,30H,1-2,5,7,10-12,15-20H2,(H,28,33)(H,29,31)/t22-,23-/m1/s1.
What are the key properties of [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate?
[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate has a molecular weight of 470.61 g/mol, XLogP of 3.75, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate is sourced from PubChem (CID 6607413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).