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

C25H38N4O5S — CID 10577526

IUPACN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide
SMILESCCCCCCCC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H38N4O5S/c1-5-6-7-8-9-10-20(23(31)27-25(2,3)4)28-21(22(30)26-19(16-35)24(28)32)15-17-11-13-18(14-12-17)29(33)34/h11-14,19-21,35H,5-10,15-16H2,1-4H3,(H,26,30)(H,27,31)/t19-,20?,21-/m0/s1
InChIKeyWQARHIDTTAFNCG-YSTUSHMSSA-N
MW506.67 g/mol
LogP3.41
Rot. Bonds12

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

N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide (PubChem CID 10577526) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide
PubChem CID10577526
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC NameN-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide
SMILESCCCCCCCC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H38N4O5S/c1-5-6-7-8-9-10-20(23(31)27-25(2,3)4)28-21(22(30)26-19(16-35)24(28)32)15-17-11-13-18(14-12-17)29(33)34/h11-14,19-21,35H,5-10,15-16H2,1-4H3,(H,26,30)(H,27,31)/t19-,20?,21-/m0/s1
InChIKeyWQARHIDTTAFNCG-YSTUSHMSSA-N
XLogP3.41
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N-(1-Methyl-2-phenyl-ethyl)-2-(4-nitro-phenyl)-acetamide
CID 3104541
N-(4-butylphenyl)-N'-{2-[4-(4-nitrobenzyl)piperazin-1-yl]ethyl}ethanediamide
CID 4692200
(3R,6S)-3-(mercaptomethyl)-6-(4-nitrobenzyl)-1-propylpiperazine-2,5-dione
CID 10735676
(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534810
2-(4-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 2914298
2-(4-nitrophenyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide
CID 2944026
2-Acetylamino-N-[1-(4-nitro-benzoyl)-piperidin-4-yl]-3-phenyl-propionamide
CID 3227016
N-[2-(dimethylamino)-2-phenylethyl]-2-(4-nitrophenyl)acetamide
CID 4879431
2-Biphenyl-4-yl-N-tert-butyl-2-[(3R,6S)-3-mercaptomethyl-6-(4-nitro-benzyl)-2,5-dioxo-piperazin-1-yl]-acetamide
CID 10578789
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butyl-2-phenylacetamide
CID 10648570
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butyl-4-methylpentanamide
CID 10718960
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide
CID 10743933

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]nonanamide?
The IUPAC name of N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide (CID 10577526) is N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide.
What is the SMILES notation for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide?
The canonical SMILES for N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide is CCCCCCCC(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-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide?
The InChIKey is WQARHIDTTAFNCG-YSTUSHMSSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-5-6-7-8-9-10-20(23(31)27-25(2,3)4)28-21(22(30)26-19(16-35)24(28)32)15-17-11-13-18(14-12-17)29(33)34/h11-14,19-21,35H,5-10,15-16H2,1-4H3,(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]nonanamide?
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]nonanamide has a molecular weight of 506.67 g/mol, XLogP of 3.41, 12 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]nonanamide is sourced from PubChem (CID 10577526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).