methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C24H39N5O4S — CID 134489599

IUPACmethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)[C@@H](N=[N+]=[N-])C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C24H39N5O4S/c1-8-11-12-13-29(23(30)21(27-28-25)17(6)9-2)19(16(4)5)14-20(33-10-3)22-26-18(15-34-22)24(31)32-7/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3/b12-11+/t17?,19-,20-,21+/m1/s1
InChIKeyNPPUVCOBRBFNOP-GAOHWOIOSA-N
MW493.67 g/mol
LogP5.94
Rot. Bonds15

About methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 134489599) has the molecular formula C24H39N5O4S and a molecular weight of 493.67 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID134489599
Molecular FormulaC24H39N5O4S
Molecular Weight493.67 g/mol
Exact Mass493.27
IUPAC Namemethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)[C@@H](N=[N+]=[N-])C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C24H39N5O4S/c1-8-11-12-13-29(23(30)21(27-28-25)17(6)9-2)19(16(4)5)14-20(33-10-3)22-26-18(15-34-22)24(31)32-7/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3/b12-11+/t17?,19-,20-,21+/m1/s1
InChIKeyNPPUVCOBRBFNOP-GAOHWOIOSA-N
XLogP5.94
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 134489599) is methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CC/C=C/CN(C(=O)[C@@H](N=[N+]=[N-])C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NPPUVCOBRBFNOP-GAOHWOIOSA-N. The full InChI is InChI=1S/C24H39N5O4S/c1-8-11-12-13-29(23(30)21(27-28-25)17(6)9-2)19(16(4)5)14-20(33-10-3)22-26-18(15-34-22)24(31)32-7/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3/b12-11+/t17?,19-,20-,21+/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 493.67 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134489599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).