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

C24H28N4O5S — CID 10648570

IUPACN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)26-22(30)20(16-7-5-4-6-8-16)27-19(21(29)25-18(14-34)23(27)31)13-15-9-11-17(12-10-15)28(32)33/h4-12,18-20,34H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,20?/m0/s1
InChIKeyUTVKWFNGXGAJBU-NFBCFJMWSA-N
MW484.58 g/mol
LogP2.42
Rot. Bonds7

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

N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 10648570) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID10648570
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)26-22(30)20(16-7-5-4-6-8-16)27-19(21(29)25-18(14-34)23(27)31)13-15-9-11-17(12-10-15)28(32)33/h4-12,18-20,34H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,20?/m0/s1
InChIKeyUTVKWFNGXGAJBU-NFBCFJMWSA-N
XLogP2.42
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.42
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]-2-phenylacetamide?
The IUPAC name of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide (CID 10648570) is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide is CC(C)(C)NC(=O)C(c1ccccc1)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]-2-phenylacetamide?
The InChIKey is UTVKWFNGXGAJBU-NFBCFJMWSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2,3)26-22(30)20(16-7-5-4-6-8-16)27-19(21(29)25-18(14-34)23(27)31)13-15-9-11-17(12-10-15)28(32)33/h4-12,18-20,34H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,20?/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]-2-phenylacetamide?
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 484.58 g/mol, XLogP of 2.42, 7 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]-2-phenylacetamide is sourced from PubChem (CID 10648570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).