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

C22H32N4O5S — CID 10718960

IUPACN-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide
SMILESCC(C)CC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H32N4O5S/c1-13(2)10-17(20(28)24-22(3,4)5)25-18(19(27)23-16(12-32)21(25)29)11-14-6-8-15(9-7-14)26(30)31/h6-9,13,16-18,32H,10-12H2,1-5H3,(H,23,27)(H,24,28)/t16-,17?,18-/m0/s1
InChIKeyFXAWYNXKIRKVPJ-RGBJRUIASA-N
MW464.59 g/mol
LogP2.09
Rot. Bonds8

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

N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide (PubChem CID 10718960) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide
PubChem CID10718960
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC NameN-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide
SMILESCC(C)CC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H32N4O5S/c1-13(2)10-17(20(28)24-22(3,4)5)25-18(19(27)23-16(12-32)21(25)29)11-14-6-8-15(9-7-14)26(30)31/h6-9,13,16-18,32H,10-12H2,1-5H3,(H,23,27)(H,24,28)/t16-,17?,18-/m0/s1
InChIKeyFXAWYNXKIRKVPJ-RGBJRUIASA-N
XLogP2.09
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.09
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-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide?
The IUPAC name of N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide (CID 10718960) is N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide.
What is the SMILES notation for N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide?
The canonical SMILES for N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide is CC(C)CC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide?
The InChIKey is FXAWYNXKIRKVPJ-RGBJRUIASA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-13(2)10-17(20(28)24-22(3,4)5)25-18(19(27)23-16(12-32)21(25)29)11-14-6-8-15(9-7-14)26(30)31/h6-9,13,16-18,32H,10-12H2,1-5H3,(H,23,27)(H,24,28)/t16-,17?,18-/m0/s1.
What are the key properties of N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide?
N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide has a molecular weight of 464.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]pentanamide is sourced from PubChem (CID 10718960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).