[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate

C26H38N2O6 — CID 6605593

IUPAC[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
SMILESC=CCCCC(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO
InChIInChI=1S/C26H38N2O6/c1-4-6-8-14-25(31)34-19-23(18-33-17-21-12-9-7-10-13-21)28-26(32)22(11-5-2)15-24(30)27-20(3)16-29/h4-5,7,9-10,12-13,20,22-23,29H,1-2,6,8,11,14-19H2,3H3,(H,27,30)(H,28,32)/t20-,22-,23+/m1/s1
InChIKeyCCCCJYCBSFBLSF-MZYLBHOOSA-N
MW474.60 g/mol
LogP2.67
Rot. Bonds18

About [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate (PubChem CID 6605593) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
PubChem CID6605593
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
SMILESC=CCCCC(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO
InChIInChI=1S/C26H38N2O6/c1-4-6-8-14-25(31)34-19-23(18-33-17-21-12-9-7-10-13-21)28-26(32)22(11-5-2)15-24(30)27-20(3)16-29/h4-5,7,9-10,12-13,20,22-23,29H,1-2,6,8,11,14-19H2,3H3,(H,27,30)(H,28,32)/t20-,22-,23+/m1/s1
InChIKeyCCCCJYCBSFBLSF-MZYLBHOOSA-N
XLogP2.67
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4191994
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 3267661
[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
CID 135739010
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
CID 6605639
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] pent-4-enoate
CID 3267497
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
CID 6606580
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhept-6-enoate
CID 3262799
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hept-6-enoate
CID 6607357
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
CID 4059543
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
CID 5163739
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate
CID 135738949
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
CID 3514675

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate?
The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate (CID 6605593) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate?
The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate is C=CCCCC(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO.
What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate?
The InChIKey is CCCCJYCBSFBLSF-MZYLBHOOSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-4-6-8-14-25(31)34-19-23(18-33-17-21-12-9-7-10-13-21)28-26(32)22(11-5-2)15-24(30)27-20(3)16-29/h4-5,7,9-10,12-13,20,22-23,29H,1-2,6,8,11,14-19H2,3H3,(H,27,30)(H,28,32)/t20-,22-,23+/m1/s1.
What are the key properties of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate?
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate has a molecular weight of 474.60 g/mol, XLogP of 2.67, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate is sourced from PubChem (CID 6605593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).