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

C30H32N4O5S — CID 10578789

IUPACN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N4O5S/c1-30(2,3)32-28(36)26(22-13-11-21(12-14-22)20-7-5-4-6-8-20)33-25(27(35)31-24(18-40)29(33)37)17-19-9-15-23(16-10-19)34(38)39/h4-16,24-26,40H,17-18H2,1-3H3,(H,31,35)(H,32,36)/t24-,25-,26?/m0/s1
InChIKeyNZTYUHZJGSVXFH-NPGWBMRXSA-N
MW560.68 g/mol
LogP4.09
Rot. Bonds8

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

N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 10578789) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 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-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide
PubChem CID10578789
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N4O5S/c1-30(2,3)32-28(36)26(22-13-11-21(12-14-22)20-7-5-4-6-8-20)33-25(27(35)31-24(18-40)29(33)37)17-19-9-15-23(16-10-19)34(38)39/h4-16,24-26,40H,17-18H2,1-3H3,(H,31,35)(H,32,36)/t24-,25-,26?/m0/s1
InChIKeyNZTYUHZJGSVXFH-NPGWBMRXSA-N
XLogP4.09
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.09
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-(4-phenylphenyl)acetamide?
The IUPAC name of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide (CID 10578789) is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide.
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-(4-phenylphenyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide is CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)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-(4-phenylphenyl)acetamide?
The InChIKey is NZTYUHZJGSVXFH-NPGWBMRXSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-30(2,3)32-28(36)26(22-13-11-21(12-14-22)20-7-5-4-6-8-20)33-25(27(35)31-24(18-40)29(33)37)17-19-9-15-23(16-10-19)34(38)39/h4-16,24-26,40H,17-18H2,1-3H3,(H,31,35)(H,32,36)/t24-,25-,26?/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-(4-phenylphenyl)acetamide?
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 560.68 g/mol, XLogP of 4.09, 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]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 10578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).