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

C21H28N4O5S — CID 11797718

IUPACN-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C(C1CC1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)23-19(27)17(13-6-7-13)24-16(18(26)22-15(11-31)20(24)28)10-12-4-8-14(9-5-12)25(29)30/h4-5,8-9,13,15-17,31H,6-7,10-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1
InChIKeySRGKYQVDQPZBLM-PYNWJHIZSA-N
MW448.55 g/mol
LogP1.46
Rot. Bonds7

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

N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide (PubChem CID 11797718) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide
PubChem CID11797718
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C(C1CC1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)23-19(27)17(13-6-7-13)24-16(18(26)22-15(11-31)20(24)28)10-12-4-8-14(9-5-12)25(29)30/h4-5,8-9,13,15-17,31H,6-7,10-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1
InChIKeySRGKYQVDQPZBLM-PYNWJHIZSA-N
XLogP1.46
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.46
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-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide (CID 11797718) is N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide is CC(C)(C)NC(=O)C(C1CC1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide?
The InChIKey is SRGKYQVDQPZBLM-PYNWJHIZSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(2,3)23-19(27)17(13-6-7-13)24-16(18(26)22-15(11-31)20(24)28)10-12-4-8-14(9-5-12)25(29)30/h4-5,8-9,13,15-17,31H,6-7,10-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1.
What are the key properties of N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide?
N-tert-butyl-2-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 1.46, 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-cyclopropyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 11797718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).