[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate

C24H34N2O5 — CID 6613984

IUPAC[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate
SMILESC=CCC(C(=O)NC[C@H](C)OC(=O)[C@@H](C)CC=C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-5-10-17(3)24(30)31-18(4)15-25-22(28)21(11-6-2)23(29)26-20(16-27)14-19-12-8-7-9-13-19/h5-9,12-13,17-18,20-21,27H,1-2,10-11,14-16H2,3-4H3,(H,25,28)(H,26,29)/t17-,18-,20+,21?/m0/s1
InChIKeyOFCKKIACWZTZKW-OJOFZMOBSA-N
MW430.55 g/mol
LogP2.16
Rot. Bonds14

About [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate

[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate (PubChem CID 6613984) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate
PubChem CID6613984
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate
SMILESC=CCC(C(=O)NC[C@H](C)OC(=O)[C@@H](C)CC=C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-5-10-17(3)24(30)31-18(4)15-25-22(28)21(11-6-2)23(29)26-20(16-27)14-19-12-8-7-9-13-19/h5-9,12-13,17-18,20-21,27H,1-2,10-11,14-16H2,3-4H3,(H,25,28)(H,26,29)/t17-,18-,20+,21?/m0/s1
InChIKeyOFCKKIACWZTZKW-OJOFZMOBSA-N
XLogP2.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate
CID 6613983
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpent-4-enamide
CID 10857796
[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-methylpent-4-enoate
CID 6613925
[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 6613997
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
[(1S,2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613934
[(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-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
CID 6613978
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
[(2S)-2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6614021
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
[(1S,2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6613959

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate?
The IUPAC name of [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate (CID 6613984) is [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate.
What is the SMILES notation for [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate?
The canonical SMILES for [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate is C=CCC(C(=O)NC[C@H](C)OC(=O)[C@@H](C)CC=C)C(=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate?
The InChIKey is OFCKKIACWZTZKW-OJOFZMOBSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-5-10-17(3)24(30)31-18(4)15-25-22(28)21(11-6-2)23(29)26-20(16-27)14-19-12-8-7-9-13-19/h5-9,12-13,17-18,20-21,27H,1-2,10-11,14-16H2,3-4H3,(H,25,28)(H,26,29)/t17-,18-,20+,21?/m0/s1.
What are the key properties of [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate?
[(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate has a molecular weight of 430.55 g/mol, XLogP of 2.16, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2S)-2-methylpent-4-enoate is sourced from PubChem (CID 6613984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).