N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide

C25H30N4O5S — CID 10743933

IUPACN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)27-23(31)21(13-16-7-5-4-6-8-16)28-20(22(30)26-19(15-35)24(28)32)14-17-9-11-18(12-10-17)29(33)34/h4-12,19-21,35H,13-15H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-,21?/m0/s1
InChIKeyQJKJEQWYVVRJOC-AHTKWCMKSA-N
MW498.61 g/mol
LogP2.29
Rot. Bonds8

About N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide

N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide (PubChem CID 10743933) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide
PubChem CID10743933
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)27-23(31)21(13-16-7-5-4-6-8-16)28-20(22(30)26-19(15-35)24(28)32)14-17-9-11-18(12-10-17)29(33)34/h4-12,19-21,35H,13-15H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-,21?/m0/s1
InChIKeyQJKJEQWYVVRJOC-AHTKWCMKSA-N
XLogP2.29
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide (CID 10743933) is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide?
The InChIKey is QJKJEQWYVVRJOC-AHTKWCMKSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-25(2,3)27-23(31)21(13-16-7-5-4-6-8-16)28-20(22(30)26-19(15-35)24(28)32)14-17-9-11-18(12-10-17)29(33)34/h4-12,19-21,35H,13-15H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-,21?/m0/s1.
What are the key properties of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide?
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide has a molecular weight of 498.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 10743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).