[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

C25H33N3O6 — CID 6613978

IUPAC[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
SMILESC=CCC(C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1)C(=O)N[C@@H](C)CO
InChIInChI=1S/C25H33N3O6/c1-5-9-18(13-22-28-20-11-7-8-12-21(20)34-22)25(32)33-17(4)14-26-23(30)19(10-6-2)24(31)27-16(3)15-29/h5-8,11-12,16-19,29H,1-2,9-10,13-15H2,3-4H3,(H,26,30)(H,27,31)/t16-,17-,18+,19?/m0/s1
InChIKeyHDUOYBHIWUNWHR-HTUJPFKRSA-N
MW471.55 g/mol
LogP2.30
Rot. Bonds14

About [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (PubChem CID 6613978) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
PubChem CID6613978
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
SMILESC=CCC(C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1)C(=O)N[C@@H](C)CO
InChIInChI=1S/C25H33N3O6/c1-5-9-18(13-22-28-20-11-7-8-12-21(20)34-22)25(32)33-17(4)14-26-23(30)19(10-6-2)24(31)27-16(3)15-29/h5-8,11-12,16-19,29H,1-2,9-10,13-15H2,3-4H3,(H,26,30)(H,27,31)/t16-,17-,18+,19?/m0/s1
InChIKeyHDUOYBHIWUNWHR-HTUJPFKRSA-N
XLogP2.30
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
CID 6614038
[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate
CID 6613984
[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613934
[(1S,2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613959
[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 6613811
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4178311
[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-methylpent-4-enoate
CID 6613925
[(2S)-1-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 6606763
[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 135739133
[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 6613997
[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 6614022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The IUPAC name of [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (CID 6613978) is [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.
What is the SMILES notation for [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The canonical SMILES for [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is C=CCC(C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1)C(=O)N[C@@H](C)CO.
What is the InChIKey of [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
The InChIKey is HDUOYBHIWUNWHR-HTUJPFKRSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-9-18(13-22-28-20-11-7-8-12-21(20)34-22)25(32)33-17(4)14-26-23(30)19(10-6-2)24(31)27-16(3)15-29/h5-8,11-12,16-19,29H,1-2,9-10,13-15H2,3-4H3,(H,26,30)(H,27,31)/t16-,17-,18+,19?/m0/s1.
What are the key properties of [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?
[(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate has a molecular weight of 471.55 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is sourced from PubChem (CID 6613978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).